4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide

C12H10FN7O — CID 169346501

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1
InChIInChI=1S/C12H10FN7O/c1-15-12(21)7-2-3-10(9(13)4-7)16-6-8(5-14)11-17-19-20-18-11/h2-4,6,16H,1H3,(H,15,21)(H,17,18,19,20)
InChIKeyULPKSHWJALPTKM-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.67
Rot. Bonds4

About 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide (PubChem CID 169346501) has the molecular formula C12H10FN7O and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
PubChem CID169346501
Molecular FormulaC12H10FN7O
Molecular Weight287.26 g/mol
Exact Mass287.09
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1
InChIInChI=1S/C12H10FN7O/c1-15-12(21)7-2-3-10(9(13)4-7)16-6-8(5-14)11-17-19-20-18-11/h2-4,6,16H,1H3,(H,15,21)(H,17,18,19,20)
InChIKeyULPKSHWJALPTKM-UHFFFAOYSA-N
XLogP0.67
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346310
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile
CID 169344950
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide (CID 169346501) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide is CNC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)c(F)c1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide?
The InChIKey is ULPKSHWJALPTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN7O/c1-15-12(21)7-2-3-10(9(13)4-7)16-6-8(5-14)11-17-19-20-18-11/h2-4,6,16H,1H3,(H,15,21)(H,17,18,19,20).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide has a molecular weight of 287.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 169346501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).