1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole

C14H16ClN3O — CID 3007538

IUPAC1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole
SMILESC=C(c1cc(Cl)ccc1OCC(C)C)n1cncn1
InChIInChI=1S/C14H16ClN3O/c1-10(2)7-19-14-5-4-12(15)6-13(14)11(3)18-9-16-8-17-18/h4-6,8-10H,3,7H2,1-2H3
InChIKeyXWSLVSWNJZLWMD-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.49
Rot. Bonds5

About 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole

1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole (PubChem CID 3007538) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole
PubChem CID3007538
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole
SMILESC=C(c1cc(Cl)ccc1OCC(C)C)n1cncn1
InChIInChI=1S/C14H16ClN3O/c1-10(2)7-19-14-5-4-12(15)6-13(14)11(3)18-9-16-8-17-18/h4-6,8-10H,3,7H2,1-2H3
InChIKeyXWSLVSWNJZLWMD-UHFFFAOYSA-N
XLogP3.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-ethoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 4725740
1-[2-(4-chloro-2-methylphenoxy)ethyl]-1H-1,2,4-triazole
CID 3333017
1H-1,2,4-Triazole, 1-[1-(5-chloro-2-methoxyphenyl)-2-ethyl-1-butenyl]-
CID 3007539
1-[1-[5-Chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-but-1-enyl]-1,2,4-triazole
CID 3007541
N-(5-chloro-2-ethoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 2991150
1-[1-(5-Chloro-2-isobutoxy-phenyl)-2-ethyl-but-1-enyl]-1,2,4-triazole
CID 3007540
(E)-3-(5-chloro-2-sec-butoxy-phenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine
CID 6479470
N-(5-chloro-2-ethoxybenzyl)-N-(1H-1,2,4-triazol-3-yl)amine
CID 6492066
(E)-3-[5-chloro-2-(2-methylpropoxy)phenyl]-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine
CID 13835125
1-[1-[5-Chloro-2-(3-methylbutoxy)phenyl]ethenyl]-1,2,4-triazole
CID 13835126
1-[1-[5-Chloro-2-(3-methylbutoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
CID 13835128
(5-chloro-2-methoxybenzyl)ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]amine
CID 46998311

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole?
The IUPAC name of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole (CID 3007538) is 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole is C=C(c1cc(Cl)ccc1OCC(C)C)n1cncn1.
What is the InChIKey of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole?
The InChIKey is XWSLVSWNJZLWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10(2)7-19-14-5-4-12(15)6-13(14)11(3)18-9-16-8-17-18/h4-6,8-10H,3,7H2,1-2H3.
What are the key properties of 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole?
1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole has a molecular weight of 277.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole is sourced from PubChem (CID 3007538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).