3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide

C14H19N5O2S — CID 100753435

IUPAC3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide
SMILESCCn1c(SCCC(=O)N(C)OC)nnc1-c1ccncc1
InChIInChI=1S/C14H19N5O2S/c1-4-19-13(11-5-8-15-9-6-11)16-17-14(19)22-10-7-12(20)18(2)21-3/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeyOAYUUSZZZODBBO-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.86
Rot. Bonds7

About 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide

3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide (PubChem CID 100753435) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide
PubChem CID100753435
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide
SMILESCCn1c(SCCC(=O)N(C)OC)nnc1-c1ccncc1
InChIInChI=1S/C14H19N5O2S/c1-4-19-13(11-5-8-15-9-6-11)16-17-14(19)22-10-7-12(20)18(2)21-3/h5-6,8-9H,4,7,10H2,1-3H3
InChIKeyOAYUUSZZZODBBO-UHFFFAOYSA-N
XLogP1.86
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
2-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-methylacetamide
CID 8883473
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618664
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55482457
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 78812153
N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 24567690
N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7886808
N-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2453891
ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862737
1-(2,4-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38862602
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1071790
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide?
The IUPAC name of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide (CID 100753435) is 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide.
What is the SMILES notation for 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide?
The canonical SMILES for 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide is CCn1c(SCCC(=O)N(C)OC)nnc1-c1ccncc1.
What is the InChIKey of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide?
The InChIKey is OAYUUSZZZODBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-4-19-13(11-5-8-15-9-6-11)16-17-14(19)22-10-7-12(20)18(2)21-3/h5-6,8-9H,4,7,10H2,1-3H3.
What are the key properties of 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide?
3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide has a molecular weight of 321.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methoxy-N-methylpropanamide is sourced from PubChem (CID 100753435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).