(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H25N5O2S — CID 40975802

IUPAC(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2CC(C)C)cc1
InChIInChI=1S/C21H25N5O2S/c1-14(2)13-26-19(16-9-11-22-12-10-16)24-25-21(26)29-15(3)20(27)23-17-5-7-18(28-4)8-6-17/h5-12,14-15H,13H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyFHZOJGBSOVBDEU-HNNXBMFYSA-N
MW411.53 g/mol
LogP4.12
Rot. Bonds8

About (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40975802) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40975802
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2CC(C)C)cc1
InChIInChI=1S/C21H25N5O2S/c1-14(2)13-26-19(16-9-11-22-12-10-16)24-25-21(26)29-15(3)20(27)23-17-5-7-18(28-4)8-6-17/h5-12,14-15H,13H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyFHZOJGBSOVBDEU-HNNXBMFYSA-N
XLogP4.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
(2S)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 95730974
(2S)-N-(4-acetamidophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7625705
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 71006499
(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7857596
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 39819213
(2R)-N-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681860
N-(1,3-benzothiazol-2-yl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25239044
(2S)-N-(4-acetylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7363003
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2388281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40975802) is (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2CC(C)C)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FHZOJGBSOVBDEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(2)13-26-19(16-9-11-22-12-10-16)24-25-21(26)29-15(3)20(27)23-17-5-7-18(28-4)8-6-17/h5-12,14-15H,13H2,1-4H3,(H,23,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40975802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).