7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C19H16ClN7S — CID 19866481

IUPAC7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(CCn3cncn3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H16ClN7S/c1-12-24-25-17-9-22-18(14-4-2-3-5-16(14)20)15-8-13(28-19(15)27(12)17)6-7-26-11-21-10-23-26/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyAZIKHOOADATXPC-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.48
Rot. Bonds4

About 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 19866481) has the molecular formula C19H16ClN7S and a molecular weight of 409.91 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID19866481
Molecular FormulaC19H16ClN7S
Molecular Weight409.91 g/mol
Exact Mass409.09
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(CCn3cncn3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H16ClN7S/c1-12-24-25-17-9-22-18(14-4-2-3-5-16(14)20)15-8-13(28-19(15)27(12)17)6-7-26-11-21-10-23-26/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyAZIKHOOADATXPC-UHFFFAOYSA-N
XLogP3.48
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 19866481) is 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(CCn3cncn3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is AZIKHOOADATXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7S/c1-12-24-25-17-9-22-18(14-4-2-3-5-16(14)20)15-8-13(28-19(15)27(12)17)6-7-26-11-21-10-23-26/h2-5,8,10-11H,6-7,9H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 409.91 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 19866481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).