N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C28H27N5O2S — CID 46475173

IUPACN-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C28H27N5O2S/c1-19(20-14-16-23(17-15-20)30-27(35)22-12-13-22)29-25(34)18-36-28-32-31-26(21-8-4-2-5-9-21)33(28)24-10-6-3-7-11-24/h2-11,14-17,19,22H,12-13,18H2,1H3,(H,29,34)(H,30,35)
InChIKeyPEVZZTPAQAVAFP-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.25
Rot. Bonds9

About N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 46475173) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID46475173
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C28H27N5O2S/c1-19(20-14-16-23(17-15-20)30-27(35)22-12-13-22)29-25(34)18-36-28-32-31-26(21-8-4-2-5-9-21)33(28)24-10-6-3-7-11-24/h2-11,14-17,19,22H,12-13,18H2,1H3,(H,29,34)(H,30,35)
InChIKeyPEVZZTPAQAVAFP-UHFFFAOYSA-N
XLogP5.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1429718
N-[4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 26907108
N-[4-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 41265682
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 16549228
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43026315

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 46475173) is N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is CC(NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is PEVZZTPAQAVAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-19(20-14-16-23(17-15-20)30-27(35)22-12-13-22)29-25(34)18-36-28-32-31-26(21-8-4-2-5-9-21)33(28)24-10-6-3-7-11-24/h2-11,14-17,19,22H,12-13,18H2,1H3,(H,29,34)(H,30,35).
What are the key properties of N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46475173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).