1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H17N7OS — CID 86997483

IUPAC1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3n[nH]c(C4CC4)n3)n21
InChIInChI=1S/C17H17N7OS/c1-9-3-6-12-11(7-9)15(25)23(2)17-22-19-13(24(12)17)8-26-16-18-14(20-21-16)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,18,20,21)
InChIKeyKIFVCVNHRKSGRE-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.18
Rot. Bonds4

About 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 86997483) has the molecular formula C17H17N7OS and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID86997483
Molecular FormulaC17H17N7OS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC Name1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3n[nH]c(C4CC4)n3)n21
InChIInChI=1S/C17H17N7OS/c1-9-3-6-12-11(7-9)15(25)23(2)17-22-19-13(24(12)17)8-26-16-18-14(20-21-16)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,18,20,21)
InChIKeyKIFVCVNHRKSGRE-UHFFFAOYSA-N
XLogP2.18
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 86997483) is 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3n[nH]c(C4CC4)n3)n21.
What is the InChIKey of 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KIFVCVNHRKSGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS/c1-9-3-6-12-11(7-9)15(25)23(2)17-22-19-13(24(12)17)8-26-16-18-14(20-21-16)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,18,20,21).
What are the key properties of 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 367.44 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 86997483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).