3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

C9H13ClN6 — CID 62401219

IUPAC3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(Cn2cc(CCCl)nn2)n1C
InChIInChI=1S/C9H13ClN6/c1-7-11-13-9(15(7)2)6-16-5-8(3-4-10)12-14-16/h5H,3-4,6H2,1-2H3
InChIKeyKETCKBXZBDIFRB-UHFFFAOYSA-N
MW240.70 g/mol
LogP0.54
Rot. Bonds4

About 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole

3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 62401219) has the molecular formula C9H13ClN6 and a molecular weight of 240.70 g/mol. Its IUPAC name is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID62401219
Molecular FormulaC9H13ClN6
Molecular Weight240.70 g/mol
Exact Mass240.09
IUPAC Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(Cn2cc(CCCl)nn2)n1C
InChIInChI=1S/C9H13ClN6/c1-7-11-13-9(15(7)2)6-16-5-8(3-4-10)12-14-16/h5H,3-4,6H2,1-2H3
InChIKeyKETCKBXZBDIFRB-UHFFFAOYSA-N
XLogP0.54
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.70
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole (CID 62401219) is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(Cn2cc(CCCl)nn2)n1C.
What is the InChIKey of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is KETCKBXZBDIFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6/c1-7-11-13-9(15(7)2)6-16-5-8(3-4-10)12-14-16/h5H,3-4,6H2,1-2H3.
What are the key properties of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole?
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 240.70 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 62401219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).