4-(1-chloroethyl)-1-phenyltriazole

C10H10ClN3 — CID 71756176

IUPAC4-(1-chloroethyl)-1-phenyltriazole
SMILESCC(Cl)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C10H10ClN3/c1-8(11)10-7-14(13-12-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyFCWWQZQKCZWZMS-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.57
Rot. Bonds2

About 4-(1-chloroethyl)-1-phenyltriazole

4-(1-chloroethyl)-1-phenyltriazole (PubChem CID 71756176) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-phenyltriazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-phenyltriazole
PubChem CID71756176
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name4-(1-chloroethyl)-1-phenyltriazole
SMILESCC(Cl)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C10H10ClN3/c1-8(11)10-7-14(13-12-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyFCWWQZQKCZWZMS-UHFFFAOYSA-N
XLogP2.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-chloroethyl)-1-phenyltriazole?
The IUPAC name of 4-(1-chloroethyl)-1-phenyltriazole (CID 71756176) is 4-(1-chloroethyl)-1-phenyltriazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-phenyltriazole?
The canonical SMILES for 4-(1-chloroethyl)-1-phenyltriazole is CC(Cl)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-(1-chloroethyl)-1-phenyltriazole?
The InChIKey is FCWWQZQKCZWZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-8(11)10-7-14(13-12-10)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 4-(1-chloroethyl)-1-phenyltriazole?
4-(1-chloroethyl)-1-phenyltriazole has a molecular weight of 207.66 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-phenyltriazole is sourced from PubChem (CID 71756176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).