N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide

C20H16N6OS — CID 51318624

IUPACN-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
SMILESCc1nc2c3ccccc3nc(SCC(=O)N(CC#N)c3ccccc3)n2n1
InChIInChI=1S/C20H16N6OS/c1-14-22-19-16-9-5-6-10-17(16)23-20(26(19)24-14)28-13-18(27)25(12-11-21)15-7-3-2-4-8-15/h2-10H,12-13H2,1H3
InChIKeyKOQUGYKBGJAYNI-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.23
Rot. Bonds5

About N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide

N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide (PubChem CID 51318624) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
PubChem CID51318624
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC NameN-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide
SMILESCc1nc2c3ccccc3nc(SCC(=O)N(CC#N)c3ccccc3)n2n1
InChIInChI=1S/C20H16N6OS/c1-14-22-19-16-9-5-6-10-17(16)23-20(26(19)24-14)28-13-18(27)25(12-11-21)15-7-3-2-4-8-15/h2-10H,12-13H2,1H3
InChIKeyKOQUGYKBGJAYNI-UHFFFAOYSA-N
XLogP3.23
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylacetamide
CID 29432257
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanol
CID 16584695
N-(3,3-dimethylbutyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 87019247
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyanomethyl)-N-phenylacetamide
CID 40930213
N,N-diethyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanamide
CID 134038533
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 24601262
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93488549
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 78763038
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3374268
1-(3,4-dimethoxyphenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 16582127
N-(2-cyanoethyl)-2-(2-methylquinazolin-4-yl)sulfanyl-N-phenylacetamide
CID 84601919
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide (CID 51318624) is N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide is Cc1nc2c3ccccc3nc(SCC(=O)N(CC#N)c3ccccc3)n2n1.
What is the InChIKey of N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is KOQUGYKBGJAYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-14-22-19-16-9-5-6-10-17(16)23-20(26(19)24-14)28-13-18(27)25(12-11-21)15-7-3-2-4-8-15/h2-10H,12-13H2,1H3.
What are the key properties of N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide?
N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 388.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 51318624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).