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

C14H13ClN6 — CID 77105382

IUPAC3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(Nc3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H13ClN6/c15-11-8-10(18-14-19-13(16)20-21-14)6-7-12(11)17-9-4-2-1-3-5-9/h1-8,17H,(H4,16,18,19,20,21)
InChIKeyWJVSJRTUFBGXHC-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.53
Rot. Bonds4

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

3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 77105382) has the molecular formula C14H13ClN6 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID77105382
Molecular FormulaC14H13ClN6
Molecular Weight300.75 g/mol
Exact Mass300.09
IUPAC Name3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(Nc3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H13ClN6/c15-11-8-10(18-14-19-13(16)20-21-14)6-7-12(11)17-9-4-2-1-3-5-9/h1-8,17H,(H4,16,18,19,20,21)
InChIKeyWJVSJRTUFBGXHC-UHFFFAOYSA-N
XLogP3.53
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 77105382) is 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(Nc3ccccc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is WJVSJRTUFBGXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6/c15-11-8-10(18-14-19-13(16)20-21-14)6-7-12(11)17-9-4-2-1-3-5-9/h1-8,17H,(H4,16,18,19,20,21).
What are the key properties of 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 300.75 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-anilino-3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 77105382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).