N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H14N6O2S — CID 47089420

IUPACN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)c3ccc4c(=O)[nH]c(=S)[nH]c4c3)cc2)n[nH]1
InChIInChI=1S/C18H14N6O2S/c1-9-19-15(24-23-9)10-2-5-12(6-3-10)20-16(25)11-4-7-13-14(8-11)21-18(27)22-17(13)26/h2-8H,1H3,(H,20,25)(H,19,23,24)(H2,21,22,26,27)
InChIKeySOVFYTXNIDEOBY-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.93
Rot. Bonds3

About N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 47089420) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID47089420
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC NameN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)c3ccc4c(=O)[nH]c(=S)[nH]c4c3)cc2)n[nH]1
InChIInChI=1S/C18H14N6O2S/c1-9-19-15(24-23-9)10-2-5-12(6-3-10)20-16(25)11-4-7-13-14(8-11)21-18(27)22-17(13)26/h2-8H,1H3,(H,20,25)(H,19,23,24)(H2,21,22,26,27)
InChIKeySOVFYTXNIDEOBY-UHFFFAOYSA-N
XLogP2.93
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 47089420) is N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1nc(-c2ccc(NC(=O)c3ccc4c(=O)[nH]c(=S)[nH]c4c3)cc2)n[nH]1.
What is the InChIKey of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is SOVFYTXNIDEOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c1-9-19-15(24-23-9)10-2-5-12(6-3-10)20-16(25)11-4-7-13-14(8-11)21-18(27)22-17(13)26/h2-8H,1H3,(H,20,25)(H,19,23,24)(H2,21,22,26,27).
What are the key properties of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 47089420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).