5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine

C16H17ClN6 — CID 123548193

IUPAC5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1n[nH]c(Nc2ccc(Nc3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C16H17ClN6/c1-23(2)16-20-15(21-22-16)19-12-8-9-14(13(17)10-12)18-11-6-4-3-5-7-11/h3-10,18H,1-2H3,(H2,19,20,21,22)
InChIKeyOXKNENVCZXXJJV-UHFFFAOYSA-N
MW328.81 g/mol
LogP4.01
Rot. Bonds5

About 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine

5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 123548193) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID123548193
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1n[nH]c(Nc2ccc(Nc3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C16H17ClN6/c1-23(2)16-20-15(21-22-16)19-12-8-9-14(13(17)10-12)18-11-6-4-3-5-7-11/h3-10,18H,1-2H3,(H2,19,20,21,22)
InChIKeyOXKNENVCZXXJJV-UHFFFAOYSA-N
XLogP4.01
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine (CID 123548193) is 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine is CN(C)c1n[nH]c(Nc2ccc(Nc3ccccc3)c(Cl)c2)n1.
What is the InChIKey of 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is OXKNENVCZXXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c1-23(2)16-20-15(21-22-16)19-12-8-9-14(13(17)10-12)18-11-6-4-3-5-7-11/h3-10,18H,1-2H3,(H2,19,20,21,22).
What are the key properties of 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine?
5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 328.81 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-anilino-3-chlorophenyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 123548193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).