4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole

C10H9ClN4 — CID 57379922

IUPAC4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole
SMILESClc1ccccc1C1CN1n1cnnc1
InChIInChI=1S/C10H9ClN4/c11-9-4-2-1-3-8(9)10-5-15(10)14-6-12-13-7-14/h1-4,6-7,10H,5H2
InChIKeyWCDDWEZIOZRCES-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.62
Rot. Bonds2

About 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole

4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole (PubChem CID 57379922) has the molecular formula C10H9ClN4 and a molecular weight of 220.66 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole
PubChem CID57379922
Molecular FormulaC10H9ClN4
Molecular Weight220.66 g/mol
Exact Mass220.05
IUPAC Name4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole
SMILESClc1ccccc1C1CN1n1cnnc1
InChIInChI=1S/C10H9ClN4/c11-9-4-2-1-3-8(9)10-5-15(10)14-6-12-13-7-14/h1-4,6-7,10H,5H2
InChIKeyWCDDWEZIOZRCES-UHFFFAOYSA-N
XLogP1.62
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(2-chlorophenyl)-1-(1,2,4-triazol-4-yl)azetidin-2-one
CID 155814372
(2R)-2-(2-chlorophenyl)-1-(4-chlorophenyl)aziridine
CID 102086135
3-(2-chlorophenyl)-1-methylazetidine
CID 167307075
(5R)-5-(2-chlorophenyl)-2-(difluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S)-5-(2-chlorophenyl)-2-(difluoromethylsulfonyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 159888439
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
cis-(1R,2R)-2-(2-chlorophenyl)cyclopropan-1-amine
CID 39236190
N-[(2S,6S)-2,6-bis(2-chlorophenyl)-1-hydroxypiperidin-4-ylidene]hydroxylamine
CID 101045957
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
5-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557197
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019
3-(2-chlorophenyl)-1-propan-2-ylazetidine
CID 167307066
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole?
The IUPAC name of 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole (CID 57379922) is 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole?
The canonical SMILES for 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole is Clc1ccccc1C1CN1n1cnnc1.
What is the InChIKey of 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole?
The InChIKey is WCDDWEZIOZRCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4/c11-9-4-2-1-3-8(9)10-5-15(10)14-6-12-13-7-14/h1-4,6-7,10H,5H2.
What are the key properties of 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole?
4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole has a molecular weight of 220.66 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)aziridin-1-yl]-1,2,4-triazole is sourced from PubChem (CID 57379922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).