N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide

C15H19N5O2 — CID 46998939

IUPACN-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(NC(=O)c2ncn[nH]2)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C15H19N5O2/c1-9-10(13(21)19-15(2,3)4)6-5-7-11(9)18-14(22)12-16-8-17-20-12/h5-8H,1-4H3,(H,18,22)(H,19,21)(H,16,17,20)
InChIKeyLDTKNJKDBYXBEH-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.89
Rot. Bonds3

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

N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 46998939) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID46998939
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(NC(=O)c2ncn[nH]2)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C15H19N5O2/c1-9-10(13(21)19-15(2,3)4)6-5-7-11(9)18-14(22)12-16-8-17-20-12/h5-8H,1-4H3,(H,18,22)(H,19,21)(H,16,17,20)
InChIKeyLDTKNJKDBYXBEH-UHFFFAOYSA-N
XLogP1.89
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide (CID 46998939) is N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide is Cc1c(NC(=O)c2ncn[nH]2)cccc1C(=O)NC(C)(C)C.
What is the InChIKey of N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is LDTKNJKDBYXBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-9-10(13(21)19-15(2,3)4)6-5-7-11(9)18-14(22)12-16-8-17-20-12/h5-8H,1-4H3,(H,18,22)(H,19,21)(H,16,17,20).
What are the key properties of N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 46998939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).