5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

C13H22N4OS — CID 80612118

IUPAC5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCC2CCCCS2)n[nH]1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)12-15-10(16-17-12)11(18)14-8-9-6-4-5-7-19-9/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyZAPFTAAUMLNVPQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.12
Rot. Bonds3

About 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 80612118) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID80612118
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCC2CCCCS2)n[nH]1
InChIInChI=1S/C13H22N4OS/c1-13(2,3)12-15-10(16-17-12)11(18)14-8-9-6-4-5-7-19-9/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyZAPFTAAUMLNVPQ-UHFFFAOYSA-N
XLogP2.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-ethyl-N-(thian-2-ylmethyl)-1H-pyrazole-3-carboxamide
CID 80596246
N-(2-amino-1-cyclopentylethyl)-5-tert-butyl-1H-1,2,4-triazole-3-carboxamide
CID 106737647
6-(methylamino)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
CID 80612377
5-tert-butyl-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3-carboxamide
CID 114156977
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
CID 97052799
3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 81065401
5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
CID 113282505
4-(ethylamino)-6-methyl-N-(thian-2-ylmethyl)pyridine-3-carboxamide
CID 81246016
5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 115326890
5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106900631
5-bromo-4-methyl-N-(thian-2-ylmethyl)thiophene-2-carboxamide
CID 80600317

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 80612118) is 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCC2CCCCS2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ZAPFTAAUMLNVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-13(2,3)12-15-10(16-17-12)11(18)14-8-9-6-4-5-7-19-9/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16,17).
What are the key properties of 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 282.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(thian-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 80612118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).