5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C11H12N4O — CID 90351403

IUPAC5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(Cc2nc(C(N)=O)n[nH]2)c1
InChIInChI=1S/C11H12N4O/c1-7-3-2-4-8(5-7)6-9-13-11(10(12)16)15-14-9/h2-5H,6H2,1H3,(H2,12,16)(H,13,14,15)
InChIKeyOPALVBKEMYHJLL-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.80
Rot. Bonds3

About 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 90351403) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID90351403
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(Cc2nc(C(N)=O)n[nH]2)c1
InChIInChI=1S/C11H12N4O/c1-7-3-2-4-8(5-7)6-9-13-11(10(12)16)15-14-9/h2-5H,6H2,1H3,(H2,12,16)(H,13,14,15)
InChIKeyOPALVBKEMYHJLL-UHFFFAOYSA-N
XLogP0.80
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]propanamide
CID 46354885
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
(3-methylphenyl)methylurea
CID 60776531
N-(furan-2-ylmethyl)-2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168854
2-[5-methyl-2-[(3-methylphenyl)methyl]-1H-imidazol-4-yl]acetic acid
CID 82294163
3-ethyl-5-[(3-methylphenyl)methyl]benzamide
CID 175279696
1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46354937
3-(3-methylphenyl)-5-[(3-methylphenyl)methyl]-1H-pyrazole
CID 71568660
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078790
5-methyl-4-[(3-methylphenyl)methyl]-1H-pyrazole
CID 69037485
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090497
4-methyl-1-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798846

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 90351403) is 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is Cc1cccc(Cc2nc(C(N)=O)n[nH]2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is OPALVBKEMYHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7-3-2-4-8(5-7)6-9-13-11(10(12)16)15-14-9/h2-5H,6H2,1H3,(H2,12,16)(H,13,14,15).
What are the key properties of 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 216.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90351403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).