2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

C27H26N4O3S2 — CID 10481742

IUPAC2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCSc1nnc(CSc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N4O3S2/c1-2-16-35-27-30-29-24(18-36-21-8-4-3-5-9-21)31(27)17-19-12-14-20(15-13-19)28-25(32)22-10-6-7-11-23(22)26(33)34/h3-15H,2,16-18H2,1H3,(H,28,32)(H,33,34)
InChIKeyAFPHKCUEOXGHBP-UHFFFAOYSA-N
MW518.66 g/mol
LogP6.07
Rot. Bonds11

About 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10481742) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10481742
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCSc1nnc(CSc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N4O3S2/c1-2-16-35-27-30-29-24(18-36-21-8-4-3-5-9-21)31(27)17-19-12-14-20(15-13-19)28-25(32)22-10-6-7-11-23(22)26(33)34/h3-15H,2,16-18H2,1H3,(H,28,32)(H,33,34)
InChIKeyAFPHKCUEOXGHBP-UHFFFAOYSA-N
XLogP6.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10481742) is 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCSc1nnc(CSc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is AFPHKCUEOXGHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-2-16-35-27-30-29-24(18-36-21-8-4-3-5-9-21)31(27)17-19-12-14-20(15-13-19)28-25(32)22-10-6-7-11-23(22)26(33)34/h3-15H,2,16-18H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 518.66 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10481742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).