5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H16ClN7OS — CID 25252072

IUPAC5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4nc(SC)n[nH]4)ccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN7OS/c1-3-14-16(11-4-6-12(21)7-5-11)17-22-10-13-15(28(17)26-14)8-9-27(18(13)29)19-23-20(30-2)25-24-19/h4-10H,3H2,1-2H3,(H,23,24,25)
InChIKeyPBPUNFAFFUCLJL-UHFFFAOYSA-N
MW437.92 g/mol
LogP3.76
Rot. Bonds4

About 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252072) has the molecular formula C20H16ClN7OS and a molecular weight of 437.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252072
Molecular FormulaC20H16ClN7OS
Molecular Weight437.92 g/mol
Exact Mass437.08
IUPAC Name5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4nc(SC)n[nH]4)ccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN7OS/c1-3-14-16(11-4-6-12(21)7-5-11)17-22-10-13-15(28(17)26-14)8-9-27(18(13)29)19-23-20(30-2)25-24-19/h4-10H,3H2,1-2H3,(H,23,24,25)
InChIKeyPBPUNFAFFUCLJL-UHFFFAOYSA-N
XLogP3.76
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252072) is 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(ncc3c(=O)n(-c4nc(SC)n[nH]4)ccc32)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is PBPUNFAFFUCLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7OS/c1-3-14-16(11-4-6-12(21)7-5-11)17-22-10-13-15(28(17)26-14)8-9-27(18(13)29)19-23-20(30-2)25-24-19/h4-10H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 437.92 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25252072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).