2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile

C27H20N6OS — CID 16624288

IUPAC2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4cn5ccccc5c4C#N)nnc23)c(C)c1
InChIInChI=1S/C27H20N6OS/c1-17-10-11-22(18(2)13-17)32-25(34)20-7-3-4-9-24(20)33-26(32)29-30-27(33)35-16-19-15-31-12-6-5-8-23(31)21(19)14-28/h3-13,15H,16H2,1-2H3
InChIKeyGNWVZTVUCOOTIY-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.07
Rot. Bonds4

About 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile

2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 16624288) has the molecular formula C27H20N6OS and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID16624288
Molecular FormulaC27H20N6OS
Molecular Weight476.57 g/mol
Exact Mass476.14
IUPAC Name2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4cn5ccccc5c4C#N)nnc23)c(C)c1
InChIInChI=1S/C27H20N6OS/c1-17-10-11-22(18(2)13-17)32-25(34)20-7-3-4-9-24(20)33-26(32)29-30-27(33)35-16-19-15-31-12-6-5-8-23(31)21(19)14-28/h3-13,15H,16H2,1-2H3
InChIKeyGNWVZTVUCOOTIY-UHFFFAOYSA-N
XLogP5.07
TPSA80.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,4-dimethylphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308398
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42984519
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41096430
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55544710
4-(2,4-dimethylphenyl)-1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42983251
butyl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 22829653
1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16542913
4-(2,5-dimethylphenyl)-1-(2,2,2-trifluoroethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349578
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
CID 46787568
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16506887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile (CID 16624288) is 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4cn5ccccc5c4C#N)nnc23)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is GNWVZTVUCOOTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6OS/c1-17-10-11-22(18(2)13-17)32-25(34)20-7-3-4-9-24(20)33-26(32)29-30-27(33)35-16-19-15-31-12-6-5-8-23(31)21(19)14-28/h3-13,15H,16H2,1-2H3.
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile?
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 476.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16624288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).