4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole

C8H10ClN5 — CID 107053764

IUPAC4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole
SMILESCn1cc(Cn2cc(CCl)cn2)nn1
InChIInChI=1S/C8H10ClN5/c1-13-5-8(11-12-13)6-14-4-7(2-9)3-10-14/h3-5H,2,6H2,1H3
InChIKeyCBWDEKVMDHJOAD-UHFFFAOYSA-N
MW211.66 g/mol
LogP0.80
Rot. Bonds3

About 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole

4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole (PubChem CID 107053764) has the molecular formula C8H10ClN5 and a molecular weight of 211.66 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole
PubChem CID107053764
Molecular FormulaC8H10ClN5
Molecular Weight211.66 g/mol
Exact Mass211.06
IUPAC Name4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole
SMILESCn1cc(Cn2cc(CCl)cn2)nn1
InChIInChI=1S/C8H10ClN5/c1-13-5-8(11-12-13)6-14-4-7(2-9)3-10-14/h3-5H,2,6H2,1H3
InChIKeyCBWDEKVMDHJOAD-UHFFFAOYSA-N
XLogP0.80
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.66
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]ethanol
CID 107053748
4-(chloromethyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62730205
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
3-[1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]aniline
CID 107042842
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782
4-(chloromethyl)-1-(2-fluoroethyl)pyrazole;hydrochloride
CID 126964998
4-[(3-iodo-4-methylpyrazol-1-yl)methyl]-1-methyltriazole
CID 107058851
4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole
CID 62729841
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
2-(chloromethyl)-1-[(1-methyltriazol-4-yl)methyl]piperidine
CID 107053958
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazole
CID 104567003
ethane;4-ethyl-1-methyltriazole
CID 143593274

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole?
The IUPAC name of 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole (CID 107053764) is 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole is Cn1cc(Cn2cc(CCl)cn2)nn1.
What is the InChIKey of 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole?
The InChIKey is CBWDEKVMDHJOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5/c1-13-5-8(11-12-13)6-14-4-7(2-9)3-10-14/h3-5H,2,6H2,1H3.
What are the key properties of 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole?
4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole has a molecular weight of 211.66 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-methyltriazole is sourced from PubChem (CID 107053764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).