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

C14H12ClN5 — CID 90391755

IUPAC3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H12ClN5/c15-12-8-10(17-14-18-13(16)19-20-14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H4,16,17,18,19,20)
InChIKeyFOSIXFBOSBDILR-UHFFFAOYSA-N
MW285.74 g/mol
LogP3.45
Rot. Bonds3

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

3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 90391755) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID90391755
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(-c3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H12ClN5/c15-12-8-10(17-14-18-13(16)19-20-14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H4,16,17,18,19,20)
InChIKeyFOSIXFBOSBDILR-UHFFFAOYSA-N
XLogP3.45
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 90391755) is 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(-c3ccccc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is FOSIXFBOSBDILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c15-12-8-10(17-14-18-13(16)19-20-14)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H4,16,17,18,19,20).
What are the key properties of 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 285.74 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-4-phenylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90391755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).