1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole

C15H18ClN3O — CID 3007539

IUPAC1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole
SMILESCCC(CC)=C(c1cc(Cl)ccc1OC)n1cncn1
InChIInChI=1S/C15H18ClN3O/c1-4-11(5-2)15(19-10-17-9-18-19)13-8-12(16)6-7-14(13)20-3/h6-10H,4-5H2,1-3H3
InChIKeyMWYXMQMCSUVTJM-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.02
Rot. Bonds5

About 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole

1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole (PubChem CID 3007539) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole
PubChem CID3007539
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole
SMILESCCC(CC)=C(c1cc(Cl)ccc1OC)n1cncn1
InChIInChI=1S/C15H18ClN3O/c1-4-11(5-2)15(19-10-17-9-18-19)13-8-12(16)6-7-14(13)20-3/h6-10H,4-5H2,1-3H3
InChIKeyMWYXMQMCSUVTJM-UHFFFAOYSA-N
XLogP4.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.02
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
1-[1-[5-Chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-but-1-enyl]-1,2,4-triazole
CID 3007541
1-[2-(4-Chlorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,4-triazole
CID 457227
N-(5-chloro-2-ethoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 2991150
1-[1-(5-Chloro-2-isobutoxy-phenyl)vinyl]-1,2,4-triazole
CID 3007538
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole (CID 3007539) is 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole is CCC(CC)=C(c1cc(Cl)ccc1OC)n1cncn1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole?
The InChIKey is MWYXMQMCSUVTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-4-11(5-2)15(19-10-17-9-18-19)13-8-12(16)6-7-14(13)20-3/h6-10H,4-5H2,1-3H3.
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole?
1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole has a molecular weight of 291.78 g/mol, XLogP of 4.02, 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-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 3007539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).