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

C18H19N5O2 — CID 97213232

IUPAC(2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cccc([C@H](NC(=O)[C@H](C)n2cncn2)c2cccnc2)c1
InChIInChI=1S/C18H19N5O2/c1-13(23-12-20-11-21-23)18(24)22-17(15-6-4-8-19-10-15)14-5-3-7-16(9-14)25-2/h3-13,17H,1-2H3,(H,22,24)/t13-,17-/m0/s1
InChIKeyOURJWMYNWOMWRL-GUYCJALGSA-N
MW337.38 g/mol
LogP2.15
Rot. Bonds6

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

(2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 97213232) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID97213232
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cccc([C@H](NC(=O)[C@H](C)n2cncn2)c2cccnc2)c1
InChIInChI=1S/C18H19N5O2/c1-13(23-12-20-11-21-23)18(24)22-17(15-6-4-8-19-10-15)14-5-3-7-16(9-14)25-2/h3-13,17H,1-2H3,(H,22,24)/t13-,17-/m0/s1
InChIKeyOURJWMYNWOMWRL-GUYCJALGSA-N
XLogP2.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 84583948
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94042770
(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94067857
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
(2R)-N-[(R)-(3-methoxyphenyl)-pyridin-3-ylmethyl]thiolane-2-carboxamide
CID 97218743
3-methoxy-N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500173
(2S)-N-[2-(4-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950233
N-(2-amino-4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 16786257
(2R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 94042520
(2R)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-pyrazol-1-ylpropanamide
CID 94036059
N-[(R)-(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-methylpropanamide
CID 92500236
(2S)-N-[(1S)-2-anilino-2-oxo-1-phenylethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97213174

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 97213232) is (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide is COc1cccc([C@H](NC(=O)[C@H](C)n2cncn2)c2cccnc2)c1.
What is the InChIKey of (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is OURJWMYNWOMWRL-GUYCJALGSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-13(23-12-20-11-21-23)18(24)22-17(15-6-4-8-19-10-15)14-5-3-7-16(9-14)25-2/h3-13,17H,1-2H3,(H,22,24)/t13-,17-/m0/s1.
What are the key properties of (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 337.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(S)-(3-methoxyphenyl)-pyridin-3-ylmethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 97213232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).