3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H4Cl4N6 — CID 169342941

IUPAC3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(Cl)c(Cl)c(Cl)c1Cl)c1nn[nH]n1
InChIInChI=1S/C10H4Cl4N6/c11-5-1-6(8(13)9(14)7(5)12)16-3-4(2-15)10-17-19-20-18-10/h1,3,16H,(H,17,18,19,20)
InChIKeyLFDYBDARDWLGHV-UHFFFAOYSA-N
MW350.00 g/mol
LogP3.79
Rot. Bonds3

About 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342941) has the molecular formula C10H4Cl4N6 and a molecular weight of 350.00 g/mol. Its IUPAC name is 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342941
Molecular FormulaC10H4Cl4N6
Molecular Weight350.00 g/mol
Exact Mass347.93
IUPAC Name3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(Cl)c(Cl)c(Cl)c1Cl)c1nn[nH]n1
InChIInChI=1S/C10H4Cl4N6/c11-5-1-6(8(13)9(14)7(5)12)16-3-4(2-15)10-17-19-20-18-10/h1,3,16H,(H,17,18,19,20)
InChIKeyLFDYBDARDWLGHV-UHFFFAOYSA-N
XLogP3.79
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.00
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345880
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415
2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide
CID 169342507
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342941) is 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(Cl)c(Cl)c(Cl)c1Cl)c1nn[nH]n1.
What is the InChIKey of 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is LFDYBDARDWLGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl4N6/c11-5-1-6(8(13)9(14)7(5)12)16-3-4(2-15)10-17-19-20-18-10/h1,3,16H,(H,17,18,19,20).
What are the key properties of 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 350.00 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).