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

C7H7ClN6 — CID 164647656

IUPAC3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cncc(Cl)c2)n[nH]1
InChIInChI=1S/C7H7ClN6/c8-4-1-5(3-10-2-4)11-7-12-6(9)13-14-7/h1-3H,(H4,9,11,12,13,14)
InChIKeyTYNZCFMRVUYLKK-UHFFFAOYSA-N
MW210.63 g/mol
LogP1.18
Rot. Bonds2

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

3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 164647656) has the molecular formula C7H7ClN6 and a molecular weight of 210.63 g/mol. Its IUPAC name is 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID164647656
Molecular FormulaC7H7ClN6
Molecular Weight210.63 g/mol
Exact Mass210.04
IUPAC Name3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cncc(Cl)c2)n[nH]1
InChIInChI=1S/C7H7ClN6/c8-4-1-5(3-10-2-4)11-7-12-6(9)13-14-7/h1-3H,(H4,9,11,12,13,14)
InChIKeyTYNZCFMRVUYLKK-UHFFFAOYSA-N
XLogP1.18
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.63
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine (CID 164647656) is 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cncc(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is TYNZCFMRVUYLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN6/c8-4-1-5(3-10-2-4)11-7-12-6(9)13-14-7/h1-3H,(H4,9,11,12,13,14).
What are the key properties of 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 210.63 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-3-pyridinyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 164647656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).