4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H13ClN4OS — CID 19573800

IUPAC4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1cccc(OCc2cccc(-c3nc4c5ccsc5ncn4n3)c2)c1
InChIInChI=1S/C20H13ClN4OS/c21-15-5-2-6-16(10-15)26-11-13-3-1-4-14(9-13)18-23-19-17-7-8-27-20(17)22-12-25(19)24-18/h1-10,12H,11H2
InChIKeyXWFQDUKWCNMHBS-UHFFFAOYSA-N
MW392.87 g/mol
LogP5.24
Rot. Bonds4

About 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19573800) has the molecular formula C20H13ClN4OS and a molecular weight of 392.87 g/mol. Its IUPAC name is 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19573800
Molecular FormulaC20H13ClN4OS
Molecular Weight392.87 g/mol
Exact Mass392.05
IUPAC Name4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESClc1cccc(OCc2cccc(-c3nc4c5ccsc5ncn4n3)c2)c1
InChIInChI=1S/C20H13ClN4OS/c21-15-5-2-6-16(10-15)26-11-13-3-1-4-14(9-13)18-23-19-17-7-8-27-20(17)22-12-25(19)24-18/h1-10,12H,11H2
InChIKeyXWFQDUKWCNMHBS-UHFFFAOYSA-N
XLogP5.24
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-[3-(naphthalen-2-yloxymethyl)phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573660
4-[3-[(2,3-dichlorophenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582593
4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135455876
4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135568149
2-[1-[(3-chlorophenoxy)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 19583401
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
4-[(3-chlorophenoxy)methyl]benzohydrazide
CID 7022246
3-(1-benzothiophen-2-yl)-5-[(3-chlorophenoxy)methyl]pyridine
CID 42851655
4-[(3-chlorophenoxy)methyl]-1,2-dimethylbenzene
CID 64764553
4-[3-[(4-chlorophenoxy)methyl]phenyl]-14-methyl-16-(1-methylpyrazol-4-yl)-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11,14-hexaene
CID 19589181
4-[5-(3-chlorophenyl)tetrazol-2-yl]thieno[2,3-d]pyrimidine
CID 9252063
1-methyl-5-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
CID 19573606

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19573800) is 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Clc1cccc(OCc2cccc(-c3nc4c5ccsc5ncn4n3)c2)c1.
What is the InChIKey of 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is XWFQDUKWCNMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4OS/c21-15-5-2-6-16(10-15)26-11-13-3-1-4-14(9-13)18-23-19-17-7-8-27-20(17)22-12-25(19)24-18/h1-10,12H,11H2.
What are the key properties of 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 392.87 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19573800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).