methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate

C16H21N3O2 — CID 103113626

IUPACmethyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H21N3O2/c1-5-6-14-15(16(20)21-4)17-18-19(14)10-13-8-7-11(2)12(3)9-13/h7-9H,5-6,10H2,1-4H3
InChIKeyNZSUKKXFTOSHGJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.68
Rot. Bonds5

About methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate

methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103113626) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID103113626
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H21N3O2/c1-5-6-14-15(16(20)21-4)17-18-19(14)10-13-8-7-11(2)12(3)9-13/h7-9H,5-6,10H2,1-4H3
InChIKeyNZSUKKXFTOSHGJ-UHFFFAOYSA-N
XLogP2.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate (CID 103113626) is methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1Cc1ccc(C)c(C)c1.
What is the InChIKey of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is NZSUKKXFTOSHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-6-14-15(16(20)21-4)17-18-19(14)10-13-8-7-11(2)12(3)9-13/h7-9H,5-6,10H2,1-4H3.
What are the key properties of methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate?
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).