N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide

C12H11N7O — CID 112733395

IUPACN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)c2cn[nH]n2)c1
InChIInChI=1S/C12H11N7O/c1-19-7-14-17-11(19)8-3-2-4-9(5-8)15-12(20)10-6-13-18-16-10/h2-7H,1H3,(H,15,20)(H,13,16,18)
InChIKeyYQMBMYZHFFFKKC-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.85
Rot. Bonds3

About N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide

N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 112733395) has the molecular formula C12H11N7O and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide
PubChem CID112733395
Molecular FormulaC12H11N7O
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)c2cn[nH]n2)c1
InChIInChI=1S/C12H11N7O/c1-19-7-14-17-11(19)8-3-2-4-9(5-8)15-12(20)10-6-13-18-16-10/h2-7H,1H3,(H,15,20)(H,13,16,18)
InChIKeyYQMBMYZHFFFKKC-UHFFFAOYSA-N
XLogP0.85
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1-methyltetrazol-5-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733195
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
4-chloro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 43070910
4-ethoxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39032770
3,5-dimethoxy-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39263384
2-(4-fluorophenoxy)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 39263320
4-(methylsulfonylmethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39034668
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014321
N-[3-(tetrazol-1-yl)phenyl]-2H-triazole-4-carboxamide
CID 47367692
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 55125969
4-hydroxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 79204969
2-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 136579100

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide (CID 112733395) is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide is Cn1cnnc1-c1cccc(NC(=O)c2cn[nH]n2)c1.
What is the InChIKey of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is YQMBMYZHFFFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O/c1-19-7-14-17-11(19)8-3-2-4-9(5-8)15-12(20)10-6-13-18-16-10/h2-7H,1H3,(H,15,20)(H,13,16,18).
What are the key properties of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide?
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 269.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 112733395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).