1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine

C7H9ClN6 — CID 165481119

IUPAC1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine
SMILESCn1nc(Cn2cc(N)nn2)cc1Cl
InChIInChI=1S/C7H9ClN6/c1-13-6(8)2-5(11-13)3-14-4-7(9)10-12-14/h2,4H,3,9H2,1H3
InChIKeyPFLLXVKUIXYPIG-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.30
Rot. Bonds2

About 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine

1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine (PubChem CID 165481119) has the molecular formula C7H9ClN6 and a molecular weight of 212.64 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine
PubChem CID165481119
Molecular FormulaC7H9ClN6
Molecular Weight212.64 g/mol
Exact Mass212.06
IUPAC Name1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine
SMILESCn1nc(Cn2cc(N)nn2)cc1Cl
InChIInChI=1S/C7H9ClN6/c1-13-6(8)2-5(11-13)3-14-4-7(9)10-12-14/h2,4H,3,9H2,1H3
InChIKeyPFLLXVKUIXYPIG-UHFFFAOYSA-N
XLogP0.30
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine?
The IUPAC name of 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine (CID 165481119) is 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine is Cn1nc(Cn2cc(N)nn2)cc1Cl.
What is the InChIKey of 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine?
The InChIKey is PFLLXVKUIXYPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN6/c1-13-6(8)2-5(11-13)3-14-4-7(9)10-12-14/h2,4H,3,9H2,1H3.
What are the key properties of 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine?
1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine has a molecular weight of 212.64 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine is sourced from PubChem (CID 165481119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).