4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole

C13H14ClN3 — CID 79335379

IUPAC4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole
SMILESCCC(=Cc1cnn(-c2ccccc2)n1)CCl
InChIInChI=1S/C13H14ClN3/c1-2-11(9-14)8-12-10-15-17(16-12)13-6-4-3-5-7-13/h3-8,10H,2,9H2,1H3
InChIKeyDNSOVIGZYZUYQY-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.30
Rot. Bonds4

About 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole

4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole (PubChem CID 79335379) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole.

Molecular Properties

Compound Name4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole
PubChem CID79335379
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole
SMILESCCC(=Cc1cnn(-c2ccccc2)n1)CCl
InChIInChI=1S/C13H14ClN3/c1-2-11(9-14)8-12-10-15-17(16-12)13-6-4-3-5-7-13/h3-8,10H,2,9H2,1H3
InChIKeyDNSOVIGZYZUYQY-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-2-[(2-phenyltriazol-4-yl)methylidene]butan-1-amine
CID 79339686
2-(chloromethyl)but-1-enylbenzene
CID 54330617
3-(2-phenyltriazol-4-yl)-N-propylprop-2-en-1-amine
CID 79347145
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid
CID 77013475
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
2-methyl-N-[3-(2-phenyltriazol-4-yl)prop-2-enyl]propan-1-amine
CID 79347097
ethane;4-methyl-2-phenyltriazole
CID 143409847
[(2-phenyltriazol-4-yl)methylideneamino]thiourea
CID 73010771
4-pentan-2-yl-2-phenyltriazole
CID 163429787
2-methyl-1-(2-phenyltriazol-4-yl)pentan-1-ol
CID 114013665
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole?
The IUPAC name of 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole (CID 79335379) is 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole.
What is the SMILES notation for 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole?
The canonical SMILES for 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole is CCC(=Cc1cnn(-c2ccccc2)n1)CCl.
What is the InChIKey of 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole?
The InChIKey is DNSOVIGZYZUYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-2-11(9-14)8-12-10-15-17(16-12)13-6-4-3-5-7-13/h3-8,10H,2,9H2,1H3.
What are the key properties of 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole?
4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole has a molecular weight of 247.73 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole is sourced from PubChem (CID 79335379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).