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

C12H9Cl2N7 — CID 85472520

IUPAC3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3cncnc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H9Cl2N7/c13-8-1-7(18-12-19-11(15)20-21-12)2-9(14)10(8)6-3-16-5-17-4-6/h1-5H,(H4,15,18,19,20,21)
InChIKeyBPPQWLXVMPRHJM-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.89
Rot. Bonds3

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

3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85472520) has the molecular formula C12H9Cl2N7 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID85472520
Molecular FormulaC12H9Cl2N7
Molecular Weight322.16 g/mol
Exact Mass321.03
IUPAC Name3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3cncnc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H9Cl2N7/c13-8-1-7(18-12-19-11(15)20-21-12)2-9(14)10(8)6-3-16-5-17-4-6/h1-5H,(H4,15,18,19,20,21)
InChIKeyBPPQWLXVMPRHJM-UHFFFAOYSA-N
XLogP2.89
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine (CID 85472520) is 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3cncnc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is BPPQWLXVMPRHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N7/c13-8-1-7(18-12-19-11(15)20-21-12)2-9(14)10(8)6-3-16-5-17-4-6/h1-5H,(H4,15,18,19,20,21).
What are the key properties of 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 322.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85472520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).