N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H13N5O2S — CID 2507514

IUPACN-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C14H13N5O2S/c15-7-9-1-3-10(4-2-9)16-12(20)8-22-14-18-17-13(21)19(14)11-5-6-11/h1-4,11H,5-6,8H2,(H,16,20)(H,17,21)
InChIKeyYBPRLYCXFFBFLZ-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.51
Rot. Bonds5

About N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2507514) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2507514
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC NameN-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C14H13N5O2S/c15-7-9-1-3-10(4-2-9)16-12(20)8-22-14-18-17-13(21)19(14)11-5-6-11/h1-4,11H,5-6,8H2,(H,16,20)(H,17,21)
InChIKeyYBPRLYCXFFBFLZ-UHFFFAOYSA-N
XLogP1.51
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2507514) is N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is N#Cc1ccc(NC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YBPRLYCXFFBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c15-7-9-1-3-10(4-2-9)16-12(20)8-22-14-18-17-13(21)19(14)11-5-6-11/h1-4,11H,5-6,8H2,(H,16,20)(H,17,21).
What are the key properties of N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 315.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2507514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).