3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid

C16H20N4O3 — CID 119207809

IUPAC3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)C(C)C)nnn1-c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-11(2)19(10-9-14(21)22)16(23)15-12(3)20(18-17-15)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,21,22)
InChIKeyPRMIOCGAJPYNBY-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.90
Rot. Bonds6

About 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid

3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 119207809) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID119207809
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)C(C)C)nnn1-c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-11(2)19(10-9-14(21)22)16(23)15-12(3)20(18-17-15)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,21,22)
InChIKeyPRMIOCGAJPYNBY-UHFFFAOYSA-N
XLogP1.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520073
3-[(1-phenyl-1,2,4-triazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 120519981
3-[[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207207
N,5-dimethyl-1-phenyl-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 171671163
3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid
CID 119191389
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
3-[(3-bromopyridine-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 107517011
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588
3-[[1-(2-bromophenyl)triazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 75429062
N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenyltriazole-4-carboxamide
CID 27261462
1-(3-chlorophenyl)-N-(2-hydroxyethyl)-N,5-dimethyltriazole-4-carboxamide
CID 110900004

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid (CID 119207809) is 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid is Cc1c(C(=O)N(CCC(=O)O)C(C)C)nnn1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is PRMIOCGAJPYNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(2)19(10-9-14(21)22)16(23)15-12(3)20(18-17-15)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1-phenyltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).