1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid

C19H20N4O3 — CID 154871894

IUPAC1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2nnc(C3CC3)n2-c2ccccc2)CC=CC1
InChIInChI=1S/C19H20N4O3/c24-17(19(18(25)26)10-4-5-11-19)20-12-15-21-22-16(13-8-9-13)23(15)14-6-2-1-3-7-14/h1-7,13H,8-12H2,(H,20,24)(H,25,26)
InChIKeyVNLCMENJJWRQDK-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.18
Rot. Bonds6

About 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid

1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 154871894) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID154871894
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2nnc(C3CC3)n2-c2ccccc2)CC=CC1
InChIInChI=1S/C19H20N4O3/c24-17(19(18(25)26)10-4-5-11-19)20-12-15-21-22-16(13-8-9-13)23(15)14-6-2-1-3-7-14/h1-7,13H,8-12H2,(H,20,24)(H,25,26)
InChIKeyVNLCMENJJWRQDK-UHFFFAOYSA-N
XLogP2.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-2-methylbutane-1-sulfonamide
CID 138046821
[5-(oxan-4-yl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395856
1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea
CID 155607964
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 167807993
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 2085678
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 167799475
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
N-[cyclopropyl(phenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55525877
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27940495
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
N-carbamoyl-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300788

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid (CID 154871894) is 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid is O=C(O)C1(C(=O)NCc2nnc(C3CC3)n2-c2ccccc2)CC=CC1.
What is the InChIKey of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is VNLCMENJJWRQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-17(19(18(25)26)10-4-5-11-19)20-12-15-21-22-16(13-8-9-13)23(15)14-6-2-1-3-7-14/h1-7,13H,8-12H2,(H,20,24)(H,25,26).
What are the key properties of 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid?
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 154871894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).