3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H6F3N7O4S — CID 169345976

IUPAC3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C11H6F3N7O4S/c12-11(13,14)26(24,25)7-1-2-8(9(3-7)21(22)23)16-5-6(4-15)10-17-19-20-18-10/h1-3,5,16H,(H,17,18,19,20)
InChIKeyPTXHEHPYAQUQEV-UHFFFAOYSA-N
MW389.28 g/mol
LogP1.38
Rot. Bonds5

About 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345976) has the molecular formula C11H6F3N7O4S and a molecular weight of 389.28 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345976
Molecular FormulaC11H6F3N7O4S
Molecular Weight389.28 g/mol
Exact Mass389.02
IUPAC Name3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C11H6F3N7O4S/c12-11(13,14)26(24,25)7-1-2-8(9(3-7)21(22)23)16-5-6(4-15)10-17-19-20-18-10/h1-3,5,16H,(H,17,18,19,20)
InChIKeyPTXHEHPYAQUQEV-UHFFFAOYSA-N
XLogP1.38
TPSA167.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346240
3-[4-chloro-2-nitro-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342711
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
CID 169346867
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345976) is 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nn[nH]n1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is PTXHEHPYAQUQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N7O4S/c12-11(13,14)26(24,25)7-1-2-8(9(3-7)21(22)23)16-5-6(4-15)10-17-19-20-18-10/h1-3,5,16H,(H,17,18,19,20).
What are the key properties of 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 389.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).