2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

C23H17N5OS — CID 135464073

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H17N5OS/c29-22-18-13-7-8-14-19(18)24-20(25-22)15-30-23-27-26-21(16-9-3-1-4-10-16)28(23)17-11-5-2-6-12-17/h1-14H,15H2,(H,24,25,29)
InChIKeyKOFCBMPBRKAMOF-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.46
Rot. Bonds5

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135464073) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135464073
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H17N5OS/c29-22-18-13-7-8-14-19(18)24-20(25-22)15-30-23-27-26-21(16-9-3-1-4-10-16)28(23)17-11-5-2-6-12-17/h1-14H,15H2,(H,24,25,29)
InChIKeyKOFCBMPBRKAMOF-UHFFFAOYSA-N
XLogP4.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
5,7-Dimethyl-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030364
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
CID 135357826
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
2-({[4-cyclohexyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135476861
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
N-(4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}phenyl)-3-phenylpropanamide
CID 1018227
3-(4-Ethylphenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1042363
2-[(5-benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-(phenylacetyl)acetohydrazide
CID 1130192
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135464073) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is KOFCBMPBRKAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS/c29-22-18-13-7-8-14-19(18)24-20(25-22)15-30-23-27-26-21(16-9-3-1-4-10-16)28(23)17-11-5-2-6-12-17/h1-14H,15H2,(H,24,25,29).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 411.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135464073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).