2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one

C19H18N6OS — CID 135751220

IUPAC2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C19H18N6OS/c1-11-8-12(2)10-14(9-11)25-19(22-23-24-25)27-13(3)17-20-16-7-5-4-6-15(16)18(26)21-17/h4-10,13H,1-3H3,(H,20,21,26)/t13-/m0/s1
InChIKeyLMQYCHILNJMQTF-ZDUSSCGKSA-N
MW378.46 g/mol
LogP3.37
Rot. Bonds4

About 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one

2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one (PubChem CID 135751220) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
PubChem CID135751220
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C19H18N6OS/c1-11-8-12(2)10-14(9-11)25-19(22-23-24-25)27-13(3)17-20-16-7-5-4-6-15(16)18(26)21-17/h4-10,13H,1-3H3,(H,20,21,26)/t13-/m0/s1
InChIKeyLMQYCHILNJMQTF-ZDUSSCGKSA-N
XLogP3.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1S)-1-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135807982
2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135690304
2-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135697587
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
2-[(1R)-1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136905050
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
2-[(1R)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
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-(3-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847826
2-[(1R)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135901142
2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847829

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one (CID 135751220) is 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one is Cc1cc(C)cc(-n2nnnc2S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
The InChIKey is LMQYCHILNJMQTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-11-8-12(2)10-14(9-11)25-19(22-23-24-25)27-13(3)17-20-16-7-5-4-6-15(16)18(26)21-17/h4-10,13H,1-3H3,(H,20,21,26)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one has a molecular weight of 378.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135751220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).