4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

C20H13FN6OS — CID 46593739

IUPAC4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESN#CC(C(=O)Cn1nnc(-c2cccc(F)c2)n1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13FN6OS/c21-15-8-4-7-14(9-15)19-24-26-27(25-19)11-18(28)16(10-22)20-23-17(12-29-20)13-5-2-1-3-6-13/h1-9,12,16H,11H2
InChIKeyQBBJVXLQJBVOPD-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.48
Rot. Bonds6

About 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (PubChem CID 46593739) has the molecular formula C20H13FN6OS and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
PubChem CID46593739
Molecular FormulaC20H13FN6OS
Molecular Weight404.43 g/mol
Exact Mass404.09
IUPAC Name4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
SMILESN#CC(C(=O)Cn1nnc(-c2cccc(F)c2)n1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13FN6OS/c21-15-8-4-7-14(9-15)19-24-26-27(25-19)11-18(28)16(10-22)20-23-17(12-29-20)13-5-2-1-3-6-13/h1-9,12,16H,11H2
InChIKeyQBBJVXLQJBVOPD-UHFFFAOYSA-N
XLogP3.48
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 30823221
1-(3-fluorophenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]ethanone
CID 8676792
3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1-propan-2-yltetrazol-5-yl)sulfanylbutanenitrile
CID 51245338
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
CID 30823164
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 134010528
N-(3,3-diphenylpropyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 7491021
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46572992
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46643824
(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 2310567
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7491301
N-[(1R)-1-cyclopropylethyl]-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 41436763

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The IUPAC name of 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile (CID 46593739) is 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile.
What is the SMILES notation for 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The canonical SMILES for 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is N#CC(C(=O)Cn1nnc(-c2cccc(F)c2)n1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
The InChIKey is QBBJVXLQJBVOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6OS/c21-15-8-4-7-14(9-15)19-24-26-27(25-19)11-18(28)16(10-22)20-23-17(12-29-20)13-5-2-1-3-6-13/h1-9,12,16H,11H2.
What are the key properties of 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile?
4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile has a molecular weight of 404.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile is sourced from PubChem (CID 46593739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).