propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate

C14H16ClN3O2 — CID 43836328

IUPACpropyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCCOC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C
InChIInChI=1S/C14H16ClN3O2/c1-4-7-20-14(19)13-10(3)18(17-16-13)12-8-11(15)6-5-9(12)2/h5-6,8H,4,7H2,1-3H3
InChIKeyPPZCNQXNRGUSNW-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.10
Rot. Bonds4

About propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate

propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 43836328) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID43836328
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Namepropyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCCOC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C
InChIInChI=1S/C14H16ClN3O2/c1-4-7-20-14(19)13-10(3)18(17-16-13)12-8-11(15)6-5-9(12)2/h5-6,8H,4,7H2,1-3H3
InChIKeyPPZCNQXNRGUSNW-UHFFFAOYSA-N
XLogP3.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methylphenyl)-N-cyclopentyl-5-methyltriazole-4-carboxamide
CID 44782567
1-(5-chloro-2-methylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyltriazole-4-carboxamide
CID 9151580
methyl 2-[[1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 9152403
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
N-(5-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 2141051
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
ethyl 8-chloro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
CID 70097731
1-(5-chloro-2-methoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46857997
1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonitrile
CID 82196284
1-(5-chloro-2-methoxyphenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 46857957

Frequently Asked Questions

What is the IUPAC name of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate (CID 43836328) is propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate is CCCOC(=O)c1nnn(-c2cc(Cl)ccc2C)c1C.
What is the InChIKey of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is PPZCNQXNRGUSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-4-7-20-14(19)13-10(3)18(17-16-13)12-8-11(15)6-5-9(12)2/h5-6,8H,4,7H2,1-3H3.
What are the key properties of propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate?
propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 43836328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).