4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole

C8H10ClN5 — CID 79786354

IUPAC4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole
SMILESCn1cc(-n2cc(CCCl)nn2)cn1
InChIInChI=1S/C8H10ClN5/c1-13-6-8(4-10-13)14-5-7(2-3-9)11-12-14/h4-6H,2-3H2,1H3
InChIKeyHVRHUWOOVIWPCT-UHFFFAOYSA-N
MW211.66 g/mol
LogP0.78
Rot. Bonds3

About 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole

4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole (PubChem CID 79786354) has the molecular formula C8H10ClN5 and a molecular weight of 211.66 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole
PubChem CID79786354
Molecular FormulaC8H10ClN5
Molecular Weight211.66 g/mol
Exact Mass211.06
IUPAC Name4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole
SMILESCn1cc(-n2cc(CCCl)nn2)cn1
InChIInChI=1S/C8H10ClN5/c1-13-6-8(4-10-13)14-5-7(2-3-9)11-12-14/h4-6H,2-3H2,1H3
InChIKeyHVRHUWOOVIWPCT-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole (CID 79786354) is 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole is Cn1cc(-n2cc(CCCl)nn2)cn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole?
The InChIKey is HVRHUWOOVIWPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5/c1-13-6-8(4-10-13)14-5-7(2-3-9)11-12-14/h4-6H,2-3H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole?
4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole has a molecular weight of 211.66 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(1-methylpyrazol-4-yl)triazole is sourced from PubChem (CID 79786354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).