3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid

C14H17N5O3 — CID 122017669

IUPAC3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1cnn(-c2ccccc2)n1)C(=O)NCCC(=O)O
InChIInChI=1S/C14H17N5O3/c1-18(14(22)15-8-7-13(20)21)10-11-9-16-19(17-11)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,22)(H,20,21)
InChIKeyFCTKFDSNTZJBPX-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.88
Rot. Bonds6

About 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid

3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 122017669) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID122017669
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1cnn(-c2ccccc2)n1)C(=O)NCCC(=O)O
InChIInChI=1S/C14H17N5O3/c1-18(14(22)15-8-7-13(20)21)10-11-9-16-19(17-11)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,22)(H,20,21)
InChIKeyFCTKFDSNTZJBPX-UHFFFAOYSA-N
XLogP0.88
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1-[(2-phenyltriazol-4-yl)methyl]-3-(1,2-thiazol-5-yl)urea
CID 167933159
(2R)-2-amino-N-methyl-N-[(2-phenyltriazol-4-yl)methyl]propanamide;hydrochloride
CID 119293398
2-[ethyl-[3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025383
3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61007666
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
3-[methyl-[(2-phenyltriazol-4-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981009
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-butyl-N-methyl-2-phenyltriazole-4-carboxamide
CID 110702374
methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
CID 60782497
N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide
CID 146097973
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid (CID 122017669) is 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid is CN(Cc1cnn(-c2ccccc2)n1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is FCTKFDSNTZJBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-18(14(22)15-8-7-13(20)21)10-11-9-16-19(17-11)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,22)(H,20,21).
What are the key properties of 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122017669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).