2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

C18H16N6OS — CID 78763038

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CSc1nnc(-c2ccccc2)n1N)c1ccccc1
InChIInChI=1S/C18H16N6OS/c19-11-12-23(15-9-5-2-6-10-15)16(25)13-26-18-22-21-17(24(18)20)14-7-3-1-4-8-14/h1-10H,12-13,20H2
InChIKeyUAQRSNOELSHTHD-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.31
Rot. Bonds6

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (PubChem CID 78763038) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
PubChem CID78763038
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
SMILESN#CCN(C(=O)CSc1nnc(-c2ccccc2)n1N)c1ccccc1
InChIInChI=1S/C18H16N6OS/c19-11-12-23(15-9-5-2-6-10-15)16(25)13-26-18-22-21-17(24(18)20)14-7-3-1-4-8-14/h1-10H,12-13,20H2
InChIKeyUAQRSNOELSHTHD-UHFFFAOYSA-N
XLogP2.31
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 7169581
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31099993
N-(cyanomethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 31096963
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 112782677
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 7989593
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31393743
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 102630706
N-(cyanomethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7815925
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31100069
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706051
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 7170252

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide (CID 78763038) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is N#CCN(C(=O)CSc1nnc(-c2ccccc2)n1N)c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
The InChIKey is UAQRSNOELSHTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c19-11-12-23(15-9-5-2-6-10-15)16(25)13-26-18-22-21-17(24(18)20)14-7-3-1-4-8-14/h1-10H,12-13,20H2.
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide has a molecular weight of 364.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide is sourced from PubChem (CID 78763038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).