1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide

C14H19N5O3S — CID 167969544

IUPAC1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc(C(=O)NCc2ncccc2S(C)(=O)=O)n1
InChIInChI=1S/C14H19N5O3S/c1-14(2,3)19-9-17-12(18-19)13(20)16-8-10-11(23(4,21)22)6-5-7-15-10/h5-7,9H,8H2,1-4H3,(H,16,20)
InChIKeyRAVMMVXHYAWIEB-UHFFFAOYSA-N
MW337.41 g/mol
LogP0.76
Rot. Bonds4

About 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide

1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 167969544) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID167969544
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc(C(=O)NCc2ncccc2S(C)(=O)=O)n1
InChIInChI=1S/C14H19N5O3S/c1-14(2,3)19-9-17-12(18-19)13(20)16-8-10-11(23(4,21)22)6-5-7-15-10/h5-7,9H,8H2,1-4H3,(H,16,20)
InChIKeyRAVMMVXHYAWIEB-UHFFFAOYSA-N
XLogP0.76
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-4-hydroxy-N-[(3-methylsulfonyl-2-pyridinyl)methyl]benzamide
CID 167885122
1-tert-butyl-N-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 126837100
2-(3-methylsulfonyl-2-pyridinyl)acetic acid
CID 114600213
1-cyclohexyl-1-ethyl-3-[(3-methylsulfonyl-2-pyridinyl)methyl]urea
CID 146090882
(3-propan-2-ylsulfonyl-2-pyridinyl)methylcarbamic acid
CID 69120624
N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methylsulfonylpyridine-2-carboxamide
CID 122152979
2,2-difluoro-3-[(3-methylsulfonyl-2-pyridinyl)amino]propan-1-ol
CID 106545025
2-methyl-2-[(3-methylsulfonyl-2-pyridinyl)amino]propanamide
CID 114598733
1-(2-chloro-6-methylsulfonylphenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 83167952
3-[(3-methyl-2-pyridinyl)methylcarbamoyl]benzoic acid
CID 63309087
N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)benzamide
CID 82743343
2-[(3-methylsulfonyl-2-pyridinyl)oxy]acetic acid
CID 114599478

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide (CID 167969544) is 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide is CC(C)(C)n1cnc(C(=O)NCc2ncccc2S(C)(=O)=O)n1.
What is the InChIKey of 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RAVMMVXHYAWIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-14(2,3)19-9-17-12(18-19)13(20)16-8-10-11(23(4,21)22)6-5-7-15-10/h5-7,9H,8H2,1-4H3,(H,16,20).
What are the key properties of 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide?
1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 337.41 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(3-methylsulfonyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167969544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).