(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide

C17H25N5O — CID 98775522

IUPAC(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1nnc(CN(C)[C@H](C)C(=O)N[C@H](C)c2ccccc2)n1C
InChIInChI=1S/C17H25N5O/c1-12(15-9-7-6-8-10-15)18-17(23)13(2)21(4)11-16-20-19-14(3)22(16)5/h6-10,12-13H,11H2,1-5H3,(H,18,23)/t12-,13-/m1/s1
InChIKeyVBHBZCSYJOKCFH-CHWSQXEVSA-N
MW315.42 g/mol
LogP1.82
Rot. Bonds6

About (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide

(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 98775522) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide
PubChem CID98775522
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1nnc(CN(C)[C@H](C)C(=O)N[C@H](C)c2ccccc2)n1C
InChIInChI=1S/C17H25N5O/c1-12(15-9-7-6-8-10-15)18-17(23)13(2)21(4)11-16-20-19-14(3)22(16)5/h6-10,12-13H,11H2,1-5H3,(H,18,23)/t12-,13-/m1/s1
InChIKeyVBHBZCSYJOKCFH-CHWSQXEVSA-N
XLogP1.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(1R)-1-phenylethyl]propanamide
CID 94150043
2-[(2-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 46801717
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 42913829
2-[(2-hydroxycyclopentyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 109398067
(2R)-2-[benzyl(methyl)amino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
CID 32727461
(2R)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-N-[(1R)-1-phenylethyl]propanamide
CID 98700243
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpropan-2-amine
CID 156857462
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754066
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(4,4,4-trifluoro-1-phenylbutyl)acetamide
CID 166303644
3-[[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911512
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541643
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide (CID 98775522) is (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide is Cc1nnc(CN(C)[C@H](C)C(=O)N[C@H](C)c2ccccc2)n1C.
What is the InChIKey of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is VBHBZCSYJOKCFH-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H25N5O/c1-12(15-9-7-6-8-10-15)18-17(23)13(2)21(4)11-16-20-19-14(3)22(16)5/h6-10,12-13H,11H2,1-5H3,(H,18,23)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide?
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 315.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 98775522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).