3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C13H17N5OS — CID 51101614

IUPAC3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCCSCCC(=O)Nc1ncn(Cc2cccnc2)n1
InChIInChI=1S/C13H17N5OS/c1-2-20-7-5-12(19)16-13-15-10-18(17-13)9-11-4-3-6-14-8-11/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,16,17,19)
InChIKeyINZZKEFHWRWBIK-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.80
Rot. Bonds7

About 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 51101614) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID51101614
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCCSCCC(=O)Nc1ncn(Cc2cccnc2)n1
InChIInChI=1S/C13H17N5OS/c1-2-20-7-5-12(19)16-13-15-10-18(17-13)9-11-4-3-6-14-8-11/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,16,17,19)
InChIKeyINZZKEFHWRWBIK-UHFFFAOYSA-N
XLogP1.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 95771081
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
CID 49183675
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
4-methoxy-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 51109070
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide
CID 71979884
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(2,6-dichlorophenyl)acetamide
CID 47059896
2-(3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19525893
1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949800
3-(ethylsulfanylmethyl)pyridine
CID 3025109
N',N'-diethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanediamide
CID 154795042
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19557874

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 51101614) is 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide is CCSCCC(=O)Nc1ncn(Cc2cccnc2)n1.
What is the InChIKey of 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is INZZKEFHWRWBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-2-20-7-5-12(19)16-13-15-10-18(17-13)9-11-4-3-6-14-8-11/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,16,17,19).
What are the key properties of 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 291.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 51101614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).