2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

C18H19N7OS — CID 3243974

IUPAC2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(N)=O)n2n1
InChIInChI=1S/C18H19N7OS/c1-10-12(11(2)23-22-10)7-8-16-21-17-13-5-3-4-6-14(13)20-18(25(17)24-16)27-9-15(19)26/h3-6H,7-9H2,1-2H3,(H2,19,26)(H,22,23)
InChIKeyNSQJASUZGGWMDS-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.98
Rot. Bonds6

About 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 3243974) has the molecular formula C18H19N7OS and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
PubChem CID3243974
Molecular FormulaC18H19N7OS
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(N)=O)n2n1
InChIInChI=1S/C18H19N7OS/c1-10-12(11(2)23-22-10)7-8-16-21-17-13-5-3-4-6-14(13)20-18(25(17)24-16)27-9-15(19)26/h3-6H,7-9H2,1-2H3,(H2,19,26)(H,22,23)
InChIKeyNSQJASUZGGWMDS-UHFFFAOYSA-N
XLogP1.98
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1h-Benzimidazol-2-Ylmethylsulfanyl)-2-Methyl-[1,2,4]triazolo[1,5-C]quinazoline
CID 50993785
N-(4-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
CID 10112611
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)propionamide
CID 10179373
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)cyclopropanecarboxamide
CID 10180161
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
N-methyl-N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)acetamide
CID 45271266
1-[(5-Tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
CID 3227439
N-cyclohexyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401499
2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 4189766
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(4-fluorophenyl)acetamide
CID 4189771
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(4-fluorophenyl)butanamide
CID 4640646
2-({2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 4640649

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (CID 3243974) is 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(N)=O)n2n1.
What is the InChIKey of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
The InChIKey is NSQJASUZGGWMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7OS/c1-10-12(11(2)23-22-10)7-8-16-21-17-13-5-3-4-6-14(13)20-18(25(17)24-16)27-9-15(19)26/h3-6H,7-9H2,1-2H3,(H2,19,26)(H,22,23).
What are the key properties of 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?
2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 381.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 3243974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).