2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide

C12H13N7O2S — CID 17190321

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n[nH]1
InChIInChI=1S/C12H13N7O2S/c13-10-17-12(19-18-10)22-5-9(21)16-11-14-4-6-7(15-11)2-1-3-8(6)20/h4H,1-3,5H2,(H3,13,17,18,19)(H,14,15,16,21)
InChIKeyCWAZECFVYWSGMO-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.43
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide (PubChem CID 17190321) has the molecular formula C12H13N7O2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide
PubChem CID17190321
Molecular FormulaC12H13N7O2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide
SMILESNc1nc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n[nH]1
InChIInChI=1S/C12H13N7O2S/c13-10-17-12(19-18-10)22-5-9(21)16-11-14-4-6-7(15-11)2-1-3-8(6)20/h4H,1-3,5H2,(H3,13,17,18,19)(H,14,15,16,21)
InChIKeyCWAZECFVYWSGMO-UHFFFAOYSA-N
XLogP0.43
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide (CID 17190321) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide is Nc1nc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide?
The InChIKey is CWAZECFVYWSGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2S/c13-10-17-12(19-18-10)22-5-9(21)16-11-14-4-6-7(15-11)2-1-3-8(6)20/h4H,1-3,5H2,(H3,13,17,18,19)(H,14,15,16,21).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide has a molecular weight of 319.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-oxo-7,8-dihydro-6H-quinazolin-2-yl)acetamide is sourced from PubChem (CID 17190321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).