3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

C17H23N5OS — CID 51097964

IUPAC3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESC=CCn1c(C)nnc1SC(C(=O)NCc1cccnc1)C(C)C
InChIInChI=1S/C17H23N5OS/c1-5-9-22-13(4)20-21-17(22)24-15(12(2)3)16(23)19-11-14-7-6-8-18-10-14/h5-8,10,12,15H,1,9,11H2,2-4H3,(H,19,23)
InChIKeyQOWNJIMYWKZXKK-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.60
Rot. Bonds8

About 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide

3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 51097964) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
PubChem CID51097964
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESC=CCn1c(C)nnc1SC(C(=O)NCc1cccnc1)C(C)C
InChIInChI=1S/C17H23N5OS/c1-5-9-22-13(4)20-21-17(22)24-15(12(2)3)16(23)19-11-14-7-6-8-18-10-14/h5-8,10,12,15H,1,9,11H2,2-4H3,(H,19,23)
InChIKeyQOWNJIMYWKZXKK-UHFFFAOYSA-N
XLogP2.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 94341800
(2R)-3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52510727
3-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 47083681
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097969
3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51127867
(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52518088
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097965
(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94799215
(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52514493
(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52508769
(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 95252902
(2R)-N-benzyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 40882453

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (CID 51097964) is 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is C=CCn1c(C)nnc1SC(C(=O)NCc1cccnc1)C(C)C.
What is the InChIKey of 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is QOWNJIMYWKZXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-5-9-22-13(4)20-21-17(22)24-15(12(2)3)16(23)19-11-14-7-6-8-18-10-14/h5-8,10,12,15H,1,9,11H2,2-4H3,(H,19,23).
What are the key properties of 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 345.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 51097964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).