5-(chloromethyl)-1H-1,2,4-triazol-3-amine

C3H5ClN4 — CID 20557689

IUPAC5-(chloromethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCl)n1
InChIInChI=1S/C3H5ClN4/c4-1-2-6-3(5)8-7-2/h1H2,(H3,5,6,7,8)
InChIKeyJRVGLKKSIVUSFI-UHFFFAOYSA-N
MW132.55 g/mol
LogP0.13
Rot. Bonds1

About 5-(chloromethyl)-1H-1,2,4-triazol-3-amine

5-(chloromethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 20557689) has the molecular formula C3H5ClN4 and a molecular weight of 132.55 g/mol. Its IUPAC name is 5-(chloromethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(chloromethyl)-1H-1,2,4-triazol-3-amine
PubChem CID20557689
Molecular FormulaC3H5ClN4
Molecular Weight132.55 g/mol
Exact Mass132.02
IUPAC Name5-(chloromethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CCl)n1
InChIInChI=1S/C3H5ClN4/c4-1-2-6-3(5)8-7-2/h1H2,(H3,5,6,7,8)
InChIKeyJRVGLKKSIVUSFI-UHFFFAOYSA-N
XLogP0.13
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine
CID 169209981
3-chloro-5-(chloromethyl)-1H-1,2,4-triazole
CID 20557945
2-(3-amino-1H-1,2,4-triazol-5-yl)ethylazanium
CID 3364740
5-(2-aminopropyl)-1H-1,2,4-triazol-3-amine
CID 61319976
5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole
CID 23462202
1-(3-amino-1H-1,2,4-triazol-5-yl)propan-2-ol
CID 54086471
5-pentadecyl-1H-1,2,4-triazol-3-amine
CID 6421777
5-hexadecyl-1H-1,2,4-triazol-3-amine
CID 70261193
5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 3310784
5-[3-(methylamino)propyl]-1H-1,2,4-triazol-3-amine
CID 61320355
5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine
CID 91704051
4-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]phenol
CID 110187289

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(chloromethyl)-1H-1,2,4-triazol-3-amine (CID 20557689) is 5-(chloromethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(chloromethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(chloromethyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JRVGLKKSIVUSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN4/c4-1-2-6-3(5)8-7-2/h1H2,(H3,5,6,7,8).
What are the key properties of 5-(chloromethyl)-1H-1,2,4-triazol-3-amine?
5-(chloromethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 132.55 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 20557689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).