2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C15H17N5OS — CID 135570365

IUPAC2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCCCc1nc(SC(C)c2nc3ccccc3c(=O)[nH]2)n[nH]1
InChIInChI=1S/C15H17N5OS/c1-3-6-12-17-15(20-19-12)22-9(2)13-16-11-8-5-4-7-10(11)14(21)18-13/h4-5,7-9H,3,6H2,1-2H3,(H,16,18,21)(H,17,19,20)
InChIKeyQIHVHDFWVKZOJC-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.85
Rot. Bonds5

About 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135570365) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135570365
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCCCc1nc(SC(C)c2nc3ccccc3c(=O)[nH]2)n[nH]1
InChIInChI=1S/C15H17N5OS/c1-3-6-12-17-15(20-19-12)22-9(2)13-16-11-8-5-4-7-10(11)14(21)18-13/h4-5,7-9H,3,6H2,1-2H3,(H,16,18,21)(H,17,19,20)
InChIKeyQIHVHDFWVKZOJC-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[(1R)-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135783760
ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate
CID 136905063
2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135881923
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
2-[(1R)-1-(propan-2-ylamino)propyl]-3H-quinazolin-4-one
CID 135800866
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
2-[(1R)-1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135816771
2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766724
2-[(1S)-1-(2-phenylethylamino)ethyl]-3H-quinazolin-4-one
CID 135737118
2-[(1S)-1-[(2-methylphenyl)methylsulfanyl]ethyl]-3H-quinazolin-4-one
CID 136835934

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135570365) is 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is CCCc1nc(SC(C)c2nc3ccccc3c(=O)[nH]2)n[nH]1.
What is the InChIKey of 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is QIHVHDFWVKZOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-3-6-12-17-15(20-19-12)22-9(2)13-16-11-8-5-4-7-10(11)14(21)18-13/h4-5,7-9H,3,6H2,1-2H3,(H,16,18,21)(H,17,19,20).
What are the key properties of 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 315.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135570365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).