1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C12H14N4O3 — CID 82198687

IUPAC1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(N)=O)c2C)c1
InChIInChI=1S/C12H14N4O3/c1-7-11(12(13)17)14-15-16(7)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3,(H2,13,17)
InChIKeyKCOCNDYVYMXPSS-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.69
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 82198687) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID82198687
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(N)=O)c2C)c1
InChIInChI=1S/C12H14N4O3/c1-7-11(12(13)17)14-15-16(7)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3,(H2,13,17)
InChIKeyKCOCNDYVYMXPSS-UHFFFAOYSA-N
XLogP0.69
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82197593
N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
CID 169257289
N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248314
1-(2,5-dimethoxyphenyl)-N,5-dimethyltriazol-4-amine
CID 169248346
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
CID 169248208
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39375252
N-[5-tert-butyl-2-(4-methylpentan-2-yloxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 177261399
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248299

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 82198687) is 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(OC)c(-n2nnc(C(N)=O)c2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is KCOCNDYVYMXPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-11(12(13)17)14-15-16(7)9-6-8(18-2)4-5-10(9)19-3/h4-6H,1-3H3,(H2,13,17).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 262.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 82198687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).