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

C16H21N5OS — CID 94341800

IUPAC(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESC=CCn1cnnc1S[C@@H](C(=O)NCc1cccnc1)C(C)C
InChIInChI=1S/C16H21N5OS/c1-4-8-21-11-19-20-16(21)23-14(12(2)3)15(22)18-10-13-6-5-7-17-9-13/h4-7,9,11-12,14H,1,8,10H2,2-3H3,(H,18,22)/t14-/m1/s1
InChIKeyHCWPFMRTIHXDCD-CQSZACIVSA-N
MW331.45 g/mol
LogP2.29
Rot. Bonds8

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

(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 94341800) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
PubChem CID94341800
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
SMILESC=CCn1cnnc1S[C@@H](C(=O)NCc1cccnc1)C(C)C
InChIInChI=1S/C16H21N5OS/c1-4-8-21-11-19-20-16(21)23-14(12(2)3)15(22)18-10-13-6-5-7-17-9-13/h4-7,9,11-12,14H,1,8,10H2,2-3H3,(H,18,22)/t14-/m1/s1
InChIKeyHCWPFMRTIHXDCD-CQSZACIVSA-N
XLogP2.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51097964
(2S)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52514493
3-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 51127867
(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
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 51097965
(2R)-3-methyl-2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 52518088
(2R)-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 52508769
(2S)-2-[(3-chloro-2-pyridinyl)sulfanyl]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94799215
(2S)-2-(3-methoxyphenyl)sulfanyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 95252902
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 94798488

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide (CID 94341800) is (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is C=CCn1cnnc1S[C@@H](C(=O)NCc1cccnc1)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is HCWPFMRTIHXDCD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-4-8-21-11-19-20-16(21)23-14(12(2)3)15(22)18-10-13-6-5-7-17-9-13/h4-7,9,11-12,14H,1,8,10H2,2-3H3,(H,18,22)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide?
(2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 331.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 94341800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).