1-chloro-1,2,4-triazol-3-amine

C2H3ClN4 — CID 167431843

IUPAC1-chloro-1,2,4-triazol-3-amine
SMILESNc1ncn(Cl)n1
InChIInChI=1S/C2H3ClN4/c3-7-1-5-2(4)6-7/h1H,(H2,4,6)
InChIKeyKWGDIRSSNVCYLP-UHFFFAOYSA-N
MW118.53 g/mol
LogP-0.14
Rot. Bonds

About 1-chloro-1,2,4-triazol-3-amine

1-chloro-1,2,4-triazol-3-amine (PubChem CID 167431843) has the molecular formula C2H3ClN4 and a molecular weight of 118.53 g/mol. Its IUPAC name is 1-chloro-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-chloro-1,2,4-triazol-3-amine
PubChem CID167431843
Molecular FormulaC2H3ClN4
Molecular Weight118.53 g/mol
Exact Mass118.00
IUPAC Name1-chloro-1,2,4-triazol-3-amine
SMILESNc1ncn(Cl)n1
InChIInChI=1S/C2H3ClN4/c3-7-1-5-2(4)6-7/h1H,(H2,4,6)
InChIKeyKWGDIRSSNVCYLP-UHFFFAOYSA-N
XLogP-0.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.53
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,2,4-triazol-3-amine?
The IUPAC name of 1-chloro-1,2,4-triazol-3-amine (CID 167431843) is 1-chloro-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-chloro-1,2,4-triazol-3-amine?
The canonical SMILES for 1-chloro-1,2,4-triazol-3-amine is Nc1ncn(Cl)n1.
What is the InChIKey of 1-chloro-1,2,4-triazol-3-amine?
The InChIKey is KWGDIRSSNVCYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClN4/c3-7-1-5-2(4)6-7/h1H,(H2,4,6).
What are the key properties of 1-chloro-1,2,4-triazol-3-amine?
1-chloro-1,2,4-triazol-3-amine has a molecular weight of 118.53 g/mol, XLogP of -0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,2,4-triazol-3-amine is sourced from PubChem (CID 167431843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).