2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C16H17N5O4 — CID 119180633

IUPAC2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CC2C(=O)O)cc1)n1cncn1
InChIInChI=1S/C16H17N5O4/c1-9(21-8-17-7-18-21)14(22)19-10-2-4-11(5-3-10)20-15(23)12-6-13(12)16(24)25/h2-5,7-9,12-13H,6H2,1H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyGJDWAALBUBTZAT-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.14
Rot. Bonds6

About 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119180633) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119180633
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C(=O)Nc1ccc(NC(=O)C2CC2C(=O)O)cc1)n1cncn1
InChIInChI=1S/C16H17N5O4/c1-9(21-8-17-7-18-21)14(22)19-10-2-4-11(5-3-10)20-15(23)12-6-13(12)16(24)25/h2-5,7-9,12-13H,6H2,1H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyGJDWAALBUBTZAT-UHFFFAOYSA-N
XLogP1.14
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide
CID 120939084
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
CID 43064378
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37072589
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-[[3-(2-pyrazol-1-ylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180632
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide
CID 120798080
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide
CID 43071026
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665
N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide;dihydrochloride
CID 119848911
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 119180633) is 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CC(C(=O)Nc1ccc(NC(=O)C2CC2C(=O)O)cc1)n1cncn1.
What is the InChIKey of 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GJDWAALBUBTZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-9(21-8-17-7-18-21)14(22)19-10-2-4-11(5-3-10)20-15(23)12-6-13(12)16(24)25/h2-5,7-9,12-13H,6H2,1H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119180633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).