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

C13H10Cl2N6 — CID 85472516

IUPAC3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccncc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H10Cl2N6/c14-9-5-8(18-13-19-12(16)20-21-13)6-10(15)11(9)7-1-3-17-4-2-7/h1-6H,(H4,16,18,19,20,21)
InChIKeyPAPMFDRSNHIDTN-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.50
Rot. Bonds3

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

3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85472516) has the molecular formula C13H10Cl2N6 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID85472516
Molecular FormulaC13H10Cl2N6
Molecular Weight321.17 g/mol
Exact Mass320.03
IUPAC Name3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccncc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H10Cl2N6/c14-9-5-8(18-13-19-12(16)20-21-13)6-10(15)11(9)7-1-3-17-4-2-7/h1-6H,(H4,16,18,19,20,21)
InChIKeyPAPMFDRSNHIDTN-UHFFFAOYSA-N
XLogP3.50
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 85472516) is 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccncc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PAPMFDRSNHIDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N6/c14-9-5-8(18-13-19-12(16)20-21-13)6-10(15)11(9)7-1-3-17-4-2-7/h1-6H,(H4,16,18,19,20,21).
What are the key properties of 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 321.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85472516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).