aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene — IUPAC name, SMILES, InChIKey & properties

Name: aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene

aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene (PubChem CID 160934974) has the molecular formula C147H136F3N23O4S3 and a molecular weight of 2442.06 g/mol. Its IUPAC name is aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene.

Molecular Properties

Compound Name	aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene
PubChem CID	160934974
Molecular Formula	C147H136F3N23O4S3
Molecular Weight	2442.06 g/mol
Exact Mass	2440.03
IUPAC Name	aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene
SMILES	C.C1=CCN=C1.C1=Cc2ccccc2C1.C1=Cc2cnccc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C=C1CC=CN1.Fc1cccc(F)c1F.Nc1ccccc1.O=C1C=CCc2ccccc21.c1c[nH]cn1.c1cc2c3c(c1)CCCN3CCC2.c1ccc2cnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccnnc1.c1ccsc1.c1cnc2cnncc2c1.c1cnc2ncccc2c1.c1cocn1.c1nc[nH]n1
InChI	InChI=1S/C12H15N.C10H8O.C9H7N.C9H8.C8H6N2.3C8H7N.C8H6O.C8H6S.C7H5N3.C7H5NO.C7H5NS.C6H3F3.C6H7N.C5H7N.C4H4N2.C4H5N.C4H4S.C3H4N2.C3H3NO.C2H3N3.CH4/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-4-5-9-6-8(7)3-1;41-2-4-8-7(3-1)5-6-9-8;1-2-6-4-9-10-5-7(6)8-3-1;21-2-4-7-6(3-1)8-5-9-7;7-4-2-1-3-5(8)6(4)9;7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;1-2-4-6-5-3-1;21-2-4-5-3-1;21-2-5-3-4-1;1-3-2-5-4-1;/h1,4-5H,2-3,6-9H2;1-4,6-7H,5H2;1-7H;1-6H,7H2;1-6H;1,3-6H,2H2;21-4,6H,5H2;21-6H;1-5H;2*1-5H;1-3H;1-5H,7H2;2,4,6H,1,3H2;1-4H;1-3H,4H2;1-4H;1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5);1H4
InChIKey	STTJXMVLFDNDNP-UHFFFAOYSA-N
XLogP	35.27
TPSA	359.79 Å²
H-Bond Donors	4
H-Bond Acceptors	28
Rotatable Bonds
Heavy Atoms	180
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2442.06
LogP ≤ 5	35.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene?

The IUPAC name of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene (CID 160934974) is aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene.

What is the SMILES notation for aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene?

The canonical SMILES for aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene is C.C1=CCN=C1.C1=Cc2ccccc2C1.C1=Cc2cnccc2C1.C1=Nc2ccccc2C1.C1=Nc2ccccc2C1.C=C1CC=CN1.Fc1cccc(F)c1F.Nc1ccccc1.O=C1C=CCc2ccccc21.c1c[nH]cn1.c1cc2c3c(c1)CCCN3CCC2.c1ccc2cnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccnnc1.c1ccsc1.c1cnc2cnncc2c1.c1cnc2ncccc2c1.c1cocn1.c1nc[nH]n1.

What is the InChIKey of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene?

The InChIKey is STTJXMVLFDNDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C10H8O.C9H7N.C9H8.C8H6N2.3C8H7N.C8H6O.C8H6S.C7H5N3.C7H5NO.C7H5NS.C6H3F3.C6H7N.C5H7N.C4H4N2.C4H5N.C4H4S.C3H4N2.C3H3NO.C2H3N3.CH4/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-7-4-5-9-6-8(7)3-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-9-10-5-7(6)8-3-1;2*1-2-4-7-6(3-1)8-5-9-7;7-4-2-1-3-5(8)6(4)9;7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;/h1,4-5H,2-3,6-9H2;1-4,6-7H,5H2;1-7H;1-6H,7H2;1-6H;1,3-6H,2H2;2*1-4,6H,5H2;2*1-6H;1-5H;2*1-5H;1-3H;1-5H,7H2;2,4,6H,1,3H2;1-4H;1-3H,4H2;1-4H;1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5);1H4.

What are the key properties of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene?

Where does this data come from?

All data for aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5H-cyclopenta[c]pyridine;1H-imidazole;1H-indene;bis(3H-indole);isoquinoline;methane;2-methylidene-1,3-dihydropyrrole;4H-naphthalen-1-one;1,8-naphthyridine;1,3-oxazole;pyridazine;pyrido[2,3-d]pyridazine;2H-pyrrole;thiophene;1H-1,2,4-triazole;1,2,3-trifluorobenzene is sourced from PubChem (CID 160934974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).