2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide

C15H21N5OS — CID 95990634

IUPAC2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCn2c(C(C)C)n[nH]c2=S)c(C)n1
InChIInChI=1S/C15H21N5OS/c1-9(2)13-18-19-15(22)20(13)8-7-16-14(21)12-6-5-10(3)17-11(12)4/h5-6,9H,7-8H2,1-4H3,(H,16,21)(H,19,22)
InChIKeyARTDOVWMXBSXOC-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.51
Rot. Bonds5

About 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide

2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide (PubChem CID 95990634) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide
PubChem CID95990634
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCn2c(C(C)C)n[nH]c2=S)c(C)n1
InChIInChI=1S/C15H21N5OS/c1-9(2)13-18-19-15(22)20(13)8-7-16-14(21)12-6-5-10(3)17-11(12)4/h5-6,9H,7-8H2,1-4H3,(H,16,21)(H,19,22)
InChIKeyARTDOVWMXBSXOC-UHFFFAOYSA-N
XLogP2.51
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]furan-2-carboxamide
CID 99812664
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 95179171
(E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide
CID 95935142
2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide
CID 99812483
2-(2,5-dimethylfuran-3-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 102558596
(Z)-3-cyclopropyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]but-2-enamide
CID 99812675
(E)-3-(furan-2-yl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide
CID 75534038
N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 71989293
2,6-dimethyl-N-(3-methyl-2-propan-2-ylbutyl)pyridine-3-carboxamide
CID 102914586
N-(2-bromopropyl)-2,6-dimethylpyridine-3-carboxamide
CID 114308850
N-(2-aminopropyl)-2,6-dimethylpyridine-3-carboxamide
CID 63731041
N-[2-(ethylamino)ethyl]-2,6-dimethylpyridine-3-carboxamide;dihydrochloride
CID 119508405

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide (CID 95990634) is 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide is Cc1ccc(C(=O)NCCn2c(C(C)C)n[nH]c2=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is ARTDOVWMXBSXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-9(2)13-18-19-15(22)20(13)8-7-16-14(21)12-6-5-10(3)17-11(12)4/h5-6,9H,7-8H2,1-4H3,(H,16,21)(H,19,22).
What are the key properties of 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide?
2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 95990634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).