N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

C18H19N5O — CID 97332300

IUPACN-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESC[C@@H](CNC(=O)c1cccc(-c2ncn[nH]2)c1)Nc1ccccc1
InChIInChI=1S/C18H19N5O/c1-13(22-16-8-3-2-4-9-16)11-19-18(24)15-7-5-6-14(10-15)17-20-12-21-23-17/h2-10,12-13,22H,11H2,1H3,(H,19,24)(H,20,21,23)/t13-/m0/s1
InChIKeyFPZOSBRPOYTXEA-ZDUSSCGKSA-N
MW321.38 g/mol
LogP2.70
Rot. Bonds6

About N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 97332300) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID97332300
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC NameN-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESC[C@@H](CNC(=O)c1cccc(-c2ncn[nH]2)c1)Nc1ccccc1
InChIInChI=1S/C18H19N5O/c1-13(22-16-8-3-2-4-9-16)11-19-18(24)15-7-5-6-14(10-15)17-20-12-21-23-17/h2-10,12-13,22H,11H2,1H3,(H,19,24)(H,20,21,23)/t13-/m0/s1
InChIKeyFPZOSBRPOYTXEA-ZDUSSCGKSA-N
XLogP2.70
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 119067217
N-(2-hydroxy-1-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 110001278
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 95227489
N-[(1-oxo-2H-isoquinolin-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 166326947
3-(methoxymethyl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 136525641
N-[2-(4-chlorophenoxy)ethyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 166192461
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 75438077
N-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 99641035
N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 119074936
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
3-(2-methoxyethoxy)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 56787185
N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (CID 97332300) is N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is C[C@@H](CNC(=O)c1cccc(-c2ncn[nH]2)c1)Nc1ccccc1.
What is the InChIKey of N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is FPZOSBRPOYTXEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N5O/c1-13(22-16-8-3-2-4-9-16)11-19-18(24)15-7-5-6-14(10-15)17-20-12-21-23-17/h2-10,12-13,22H,11H2,1H3,(H,19,24)(H,20,21,23)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 321.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 97332300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).