4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole

C13H18ClN5 — CID 64778866

IUPAC4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
SMILESClCc1cn(Cc2ccn(C3CCCCC3)n2)nn1
InChIInChI=1S/C13H18ClN5/c14-8-12-10-18(17-15-12)9-11-6-7-19(16-11)13-4-2-1-3-5-13/h6-7,10,13H,1-5,8-9H2
InChIKeyLQVDNMDUZUMRQH-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.77
Rot. Bonds4

About 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole

4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole (PubChem CID 64778866) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
PubChem CID64778866
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
SMILESClCc1cn(Cc2ccn(C3CCCCC3)n2)nn1
InChIInChI=1S/C13H18ClN5/c14-8-12-10-18(17-15-12)9-11-6-7-19(16-11)13-4-2-1-3-5-13/h6-7,10,13H,1-5,8-9H2
InChIKeyLQVDNMDUZUMRQH-UHFFFAOYSA-N
XLogP2.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]triazol-4-yl]ethanol
CID 64778669
2-[1-[(1-cyclohexylpyrazol-3-yl)methyl]triazol-4-yl]propan-2-amine
CID 64779259
3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole
CID 64779298
4-(1-bromoethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
CID 81448654
methyl 1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103107476
[1-[(1-cyclopentylpyrazol-3-yl)methyl]triazol-4-yl]-phenylmethanol
CID 146121632
3-(2-chloroethyl)-1-cyclohexylpyrazole
CID 130480552
3-[(4-bromopyrazol-1-yl)methyl]-1-cyclohexylpyrazole
CID 64777851
1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 64778434
1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 64778631
(3S,4R)-1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79410877
1-cyclohexyl-3-ethylpyrazole
CID 66014335

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole (CID 64778866) is 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole is ClCc1cn(Cc2ccn(C3CCCCC3)n2)nn1.
What is the InChIKey of 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
The InChIKey is LQVDNMDUZUMRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c14-8-12-10-18(17-15-12)9-11-6-7-19(16-11)13-4-2-1-3-5-13/h6-7,10,13H,1-5,8-9H2.
What are the key properties of 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole?
4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole has a molecular weight of 279.77 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole is sourced from PubChem (CID 64778866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).