4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile

C16H12Cl2N6 — CID 78319026

IUPAC4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C16H12Cl2N6/c17-12-5-13(18)7-14(6-12)21-16-22-15(23-24-16)20-9-11-3-1-10(8-19)2-4-11/h1-7H,9H2,(H3,20,21,22,23,24)
InChIKeyZBTHZILLFZMVJL-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.34
Rot. Bonds5

About 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile

4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile (PubChem CID 78319026) has the molecular formula C16H12Cl2N6 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile
PubChem CID78319026
Molecular FormulaC16H12Cl2N6
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C16H12Cl2N6/c17-12-5-13(18)7-14(6-12)21-16-22-15(23-24-16)20-9-11-3-1-10(8-19)2-4-11/h1-7H,9H2,(H3,20,21,22,23,24)
InChIKeyZBTHZILLFZMVJL-UHFFFAOYSA-N
XLogP4.34
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile (CID 78319026) is 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile is N#Cc1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile?
The InChIKey is ZBTHZILLFZMVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6/c17-12-5-13(18)7-14(6-12)21-16-22-15(23-24-16)20-9-11-3-1-10(8-19)2-4-11/h1-7H,9H2,(H3,20,21,22,23,24).
What are the key properties of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile?
4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile has a molecular weight of 359.22 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 78319026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).