3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H19ClN4S — CID 129449386

IUPAC3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC1(C)[C@H]2CC=C(C=Nn3c(-c4ccccc4Cl)n[nH]c3=S)[C@H]1C2
InChIInChI=1S/C18H19ClN4S/c1-18(2)12-8-7-11(14(18)9-12)10-20-23-16(21-22-17(23)24)13-5-3-4-6-15(13)19/h3-7,10,12,14H,8-9H2,1-2H3,(H,22,24)/t12-,14+/m0/s1
InChIKeyOGOGUNCUNDDLJR-GXTWGEPZSA-N
MW358.90 g/mol
LogP5.09
Rot. Bonds3

About 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 129449386) has the molecular formula C18H19ClN4S and a molecular weight of 358.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID129449386
Molecular FormulaC18H19ClN4S
Molecular Weight358.90 g/mol
Exact Mass358.10
IUPAC Name3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC1(C)[C@H]2CC=C(C=Nn3c(-c4ccccc4Cl)n[nH]c3=S)[C@H]1C2
InChIInChI=1S/C18H19ClN4S/c1-18(2)12-8-7-11(14(18)9-12)10-20-23-16(21-22-17(23)24)13-5-3-4-6-15(13)19/h3-7,10,12,14H,8-9H2,1-2H3,(H,22,24)/t12-,14+/m0/s1
InChIKeyOGOGUNCUNDDLJR-GXTWGEPZSA-N
XLogP5.09
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.90
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 129449665
3-[4-(difluoromethoxy)phenyl]-4-[(Z)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 11937707
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174663
3-(2-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630468
4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 6878788

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 129449386) is 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CC1(C)[C@H]2CC=C(C=Nn3c(-c4ccccc4Cl)n[nH]c3=S)[C@H]1C2.
What is the InChIKey of 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is OGOGUNCUNDDLJR-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H19ClN4S/c1-18(2)12-8-7-11(14(18)9-12)10-20-23-16(21-22-17(23)24)13-5-3-4-6-15(13)19/h3-7,10,12,14H,8-9H2,1-2H3,(H,22,24)/t12-,14+/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 358.90 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 129449386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).