3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide

C20H23N5O — CID 60614443

IUPAC3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C20H23N5O/c1-2-11-22-20(26)17-8-6-7-16(12-17)13-21-14-18-15-23-25(24-18)19-9-4-3-5-10-19/h3-10,12,15,21H,2,11,13-14H2,1H3,(H,22,26)
InChIKeyVAYKUPXISKFGGK-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.70
Rot. Bonds8

About 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide

3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide (PubChem CID 60614443) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide
PubChem CID60614443
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CNCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C20H23N5O/c1-2-11-22-20(26)17-8-6-7-16(12-17)13-21-14-18-15-23-25(24-18)19-9-4-3-5-10-19/h3-10,12,15,21H,2,11,13-14H2,1H3,(H,22,26)
InChIKeyVAYKUPXISKFGGK-UHFFFAOYSA-N
XLogP2.70
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
3-fluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152232
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide
CID 52623976
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
CID 167931495
3,4-difluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152234
3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-N-propylbenzamide;hydrochloride
CID 119287362
3-[[(3-amino-3-phenylpropanoyl)amino]methyl]-N-propylbenzamide;hydrochloride
CID 119949768
1-(1-methylpyrazol-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]methanamine
CID 61350413

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide (CID 60614443) is 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CNCc2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide?
The InChIKey is VAYKUPXISKFGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-2-11-22-20(26)17-8-6-7-16(12-17)13-21-14-18-15-23-25(24-18)19-9-4-3-5-10-19/h3-10,12,15,21H,2,11,13-14H2,1H3,(H,22,26).
What are the key properties of 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide?
3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide has a molecular weight of 349.44 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide is sourced from PubChem (CID 60614443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).