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

C15H17N5OS — CID 135467291

IUPAC2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(C)Cc1nc(SCc2nc3ccccc3c(=O)[nH]2)n[nH]1
InChIInChI=1S/C15H17N5OS/c1-9(2)7-12-18-15(20-19-12)22-8-13-16-11-6-4-3-5-10(11)14(21)17-13/h3-6,9H,7-8H2,1-2H3,(H,16,17,21)(H,18,19,20)
InChIKeyGOLAPBCDOIVLSE-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.53
Rot. Bonds5

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

2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135467291) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135467291
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(C)Cc1nc(SCc2nc3ccccc3c(=O)[nH]2)n[nH]1
InChIInChI=1S/C15H17N5OS/c1-9(2)7-12-18-15(20-19-12)22-8-13-16-11-6-4-3-5-10(11)14(21)17-13/h3-6,9H,7-8H2,1-2H3,(H,16,17,21)(H,18,19,20)
InChIKeyGOLAPBCDOIVLSE-UHFFFAOYSA-N
XLogP2.53
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137153641
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135570365
2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137153653
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135631912
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-[[[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]methyl]-3H-quinazolin-4-one
CID 135751472
2-(2-methylpentyl)-3H-quinazolin-4-one
CID 136798516
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
2-[(6-methoxy-4-methylquinazolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135747470

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135467291) is 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is CC(C)Cc1nc(SCc2nc3ccccc3c(=O)[nH]2)n[nH]1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is GOLAPBCDOIVLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-9(2)7-12-18-15(20-19-12)22-8-13-16-11-6-4-3-5-10(11)14(21)17-13/h3-6,9H,7-8H2,1-2H3,(H,16,17,21)(H,18,19,20).
What are the key properties of 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 315.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135467291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).