2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C16H17N5OS — CID 135766724

IUPAC2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(C)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H17N5OS/c1-4-9-21-11(3)19-20-16(21)23-10(2)14-17-13-8-6-5-7-12(13)15(22)18-14/h4-8,10H,1,9H2,2-3H3,(H,17,18,22)/t10-/m0/s1
InChIKeyRZGIGWLOWYMFPB-JTQLQIEISA-N
MW327.41 g/mol
LogP2.86
Rot. Bonds5

About 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135766724) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135766724
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(C)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H17N5OS/c1-4-9-21-11(3)19-20-16(21)23-10(2)14-17-13-8-6-5-7-12(13)15(22)18-14/h4-8,10H,1,9H2,2-3H3,(H,17,18,22)/t10-/m0/s1
InChIKeyRZGIGWLOWYMFPB-JTQLQIEISA-N
XLogP2.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135745911
2-[1-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137012371
2-[(1R)-1-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847834
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698
2-[(1S)-1-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744588
2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905053
2-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)-3H-quinazolin-4-one
CID 135514920
2-[1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135766724) is 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is C=CCn1c(C)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is RZGIGWLOWYMFPB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N5OS/c1-4-9-21-11(3)19-20-16(21)23-10(2)14-17-13-8-6-5-7-12(13)15(22)18-14/h4-8,10H,1,9H2,2-3H3,(H,17,18,22)/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 327.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135766724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).