1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea

C17H20FN5O — CID 122131629

IUPAC1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1nnn(Cc2ccccc2F)c1C)C1CC1
InChIInChI=1S/C17H20FN5O/c1-3-10-22(14-8-9-14)17(24)19-16-12(2)23(21-20-16)11-13-6-4-5-7-15(13)18/h3-7,14H,1,8-11H2,2H3,(H,19,24)
InChIKeySLKUQZWEDBEKHM-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.96
Rot. Bonds6

About 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea

1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea (PubChem CID 122131629) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea
PubChem CID122131629
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1nnn(Cc2ccccc2F)c1C)C1CC1
InChIInChI=1S/C17H20FN5O/c1-3-10-22(14-8-9-14)17(24)19-16-12(2)23(21-20-16)11-13-6-4-5-7-15(13)18/h3-7,14H,1,8-11H2,2H3,(H,19,24)
InChIKeySLKUQZWEDBEKHM-UHFFFAOYSA-N
XLogP2.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea?
The IUPAC name of 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea (CID 122131629) is 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea.
What is the SMILES notation for 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea?
The canonical SMILES for 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea is C=CCN(C(=O)Nc1nnn(Cc2ccccc2F)c1C)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea?
The InChIKey is SLKUQZWEDBEKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-3-10-22(14-8-9-14)17(24)19-16-12(2)23(21-20-16)11-13-6-4-5-7-15(13)18/h3-7,14H,1,8-11H2,2H3,(H,19,24).
What are the key properties of 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea?
1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea has a molecular weight of 329.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea is sourced from PubChem (CID 122131629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).