2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one

C19H18N6OS — CID 135690304

IUPAC2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
SMILESCc1cccc(C)c1-n1nnnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N6OS/c1-11-7-6-8-12(2)16(11)25-19(22-23-24-25)27-13(3)17-20-15-10-5-4-9-14(15)18(26)21-17/h4-10,13H,1-3H3,(H,20,21,26)/t13-/m1/s1
InChIKeyLBTNBYLLHVTGDD-CYBMUJFWSA-N
MW378.46 g/mol
LogP3.37
Rot. Bonds4

About 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one

2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one (PubChem CID 135690304) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
PubChem CID135690304
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
SMILESCc1cccc(C)c1-n1nnnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N6OS/c1-11-7-6-8-12(2)16(11)25-19(22-23-24-25)27-13(3)17-20-15-10-5-4-9-14(15)18(26)21-17/h4-10,13H,1-3H3,(H,20,21,26)/t13-/m1/s1
InChIKeyLBTNBYLLHVTGDD-CYBMUJFWSA-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-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135751220
2-[(1S)-1-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135807982
2-[1-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 135697587
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473
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-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135765253
2-[(1S)-1-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135556703
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-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991758
2-[1-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135991698
2-[(1R)-1-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135744526
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one (CID 135690304) is 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one is Cc1cccc(C)c1-n1nnnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
The InChIKey is LBTNBYLLHVTGDD-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-11-7-6-8-12(2)16(11)25-19(22-23-24-25)27-13(3)17-20-15-10-5-4-9-14(15)18(26)21-17/h4-10,13H,1-3H3,(H,20,21,26)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[1-(2,6-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-[(1R)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135690304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).