3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine

C14H11Cl2N5 — CID 85470110

IUPAC3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5/c15-10-6-9(18-14-19-13(17)20-21-14)7-11(16)12(10)8-4-2-1-3-5-8/h1-7H,(H4,17,18,19,20,21)
InChIKeyNSGVNTSGOZKZKT-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.10
Rot. Bonds3

About 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470110) has the molecular formula C14H11Cl2N5 and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470110
Molecular FormulaC14H11Cl2N5
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5/c15-10-6-9(18-14-19-13(17)20-21-14)7-11(16)12(10)8-4-2-1-3-5-8/h1-7H,(H4,17,18,19,20,21)
InChIKeyNSGVNTSGOZKZKT-UHFFFAOYSA-N
XLogP4.10
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 85470110) is 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccccc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NSGVNTSGOZKZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5/c15-10-6-9(18-14-19-13(17)20-21-14)7-11(16)12(10)8-4-2-1-3-5-8/h1-7H,(H4,17,18,19,20,21).
What are the key properties of 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 320.18 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).