3-chloro-5-(chloromethyl)-1H-1,2,4-triazole

C3H3Cl2N3 — CID 20557945

IUPAC3-chloro-5-(chloromethyl)-1H-1,2,4-triazole
SMILESClCc1nc(Cl)n[nH]1
InChIInChI=1S/C3H3Cl2N3/c4-1-2-6-3(5)8-7-2/h1H2,(H,6,7,8)
InChIKeyDHUIWDDDSPWVLV-UHFFFAOYSA-N
MW151.98 g/mol
LogP1.20
Rot. Bonds1

About 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole

3-chloro-5-(chloromethyl)-1H-1,2,4-triazole (PubChem CID 20557945) has the molecular formula C3H3Cl2N3 and a molecular weight of 151.98 g/mol. Its IUPAC name is 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-(chloromethyl)-1H-1,2,4-triazole
PubChem CID20557945
Molecular FormulaC3H3Cl2N3
Molecular Weight151.98 g/mol
Exact Mass150.97
IUPAC Name3-chloro-5-(chloromethyl)-1H-1,2,4-triazole
SMILESClCc1nc(Cl)n[nH]1
InChIInChI=1S/C3H3Cl2N3/c4-1-2-6-3(5)8-7-2/h1H2,(H,6,7,8)
InChIKeyDHUIWDDDSPWVLV-UHFFFAOYSA-N
XLogP1.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.98
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole (CID 20557945) is 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole is ClCc1nc(Cl)n[nH]1.
What is the InChIKey of 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole?
The InChIKey is DHUIWDDDSPWVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl2N3/c4-1-2-6-3(5)8-7-2/h1H2,(H,6,7,8).
What are the key properties of 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole?
3-chloro-5-(chloromethyl)-1H-1,2,4-triazole has a molecular weight of 151.98 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(chloromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 20557945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).