N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

C13H17N5OS — CID 103112090

IUPACN-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCN(C)C(=O)C(C)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-4-17(3)12(19)9(2)18-11(15-16-13(18)20)10-5-7-14-8-6-10/h5-9H,4H2,1-3H3,(H,16,20)
InChIKeyRMTKJYLWEDYTCE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.04
Rot. Bonds4

About N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 103112090) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID103112090
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCN(C)C(=O)C(C)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-4-17(3)12(19)9(2)18-11(15-16-13(18)20)10-5-7-14-8-6-10/h5-9H,4H2,1-3H3,(H,16,20)
InChIKeyRMTKJYLWEDYTCE-UHFFFAOYSA-N
XLogP2.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 61479977
N-ethyl-N-methyl-2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 103112098
4-[(1S)-1-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 752428
4-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 61460905
N,N-dimethyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 60699471
(3R)-3-(4-methylphenyl)-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
CID 7308191
4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62407738
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 56585430
4-(2,3-dimethylbutyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64597187
methyl 2-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
CID 54960161
N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 56523148
3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 103112857

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (CID 103112090) is N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is CCN(C)C(=O)C(C)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is RMTKJYLWEDYTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-4-17(3)12(19)9(2)18-11(15-16-13(18)20)10-5-7-14-8-6-10/h5-9H,4H2,1-3H3,(H,16,20).
What are the key properties of N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 291.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 103112090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).