5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde

C17H18F3N3OS — CID 86628995

IUPAC5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde
SMILESCC(C)(c1cc(C=O)c(C(F)(F)F)s1)c1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C17H18F3N3OS/c1-16(2,12-7-10(8-24)13(25-12)17(18,19)20)15-22-21-14(9-3-4-9)23(15)11-5-6-11/h7-9,11H,3-6H2,1-2H3
InChIKeyKMMUCMBWTZWVQR-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.71
Rot. Bonds5

About 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde

5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde (PubChem CID 86628995) has the molecular formula C17H18F3N3OS and a molecular weight of 369.41 g/mol. Its IUPAC name is 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde
PubChem CID86628995
Molecular FormulaC17H18F3N3OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde
SMILESCC(C)(c1cc(C=O)c(C(F)(F)F)s1)c1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C17H18F3N3OS/c1-16(2,12-7-10(8-24)13(25-12)17(18,19)20)15-22-21-14(9-3-4-9)23(15)11-5-6-11/h7-9,11H,3-6H2,1-2H3
InChIKeyKMMUCMBWTZWVQR-UHFFFAOYSA-N
XLogP4.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde?
The IUPAC name of 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde (CID 86628995) is 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde.
What is the SMILES notation for 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde?
The canonical SMILES for 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde is CC(C)(c1cc(C=O)c(C(F)(F)F)s1)c1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde?
The InChIKey is KMMUCMBWTZWVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS/c1-16(2,12-7-10(8-24)13(25-12)17(18,19)20)15-22-21-14(9-3-4-9)23(15)11-5-6-11/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde?
5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde has a molecular weight of 369.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,5-dicyclopropyl-1,2,4-triazol-3-yl)propan-2-yl]-2-(trifluoromethyl)thiophene-3-carbaldehyde is sourced from PubChem (CID 86628995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).