3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine

C18H16ClN3 — CID 122523077

IUPAC3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILES[2H][13C]([2H])=C(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C18H16ClN3/c1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13/h3-8,11H,1,9-10H2,2H3/i1+1D2
InChIKeyKBKHFBOYLWDWBP-WGVGGRBOSA-N
MW312.80 g/mol
LogP4.50
Rot. Bonds3

About 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 122523077) has the molecular formula C18H16ClN3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID122523077
Molecular FormulaC18H16ClN3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILES[2H][13C]([2H])=C(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIInChI=1S/C18H16ClN3/c1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13/h3-8,11H,1,9-10H2,2H3/i1+1D2
InChIKeyKBKHFBOYLWDWBP-WGVGGRBOSA-N
XLogP4.50
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 122523077) is 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine is [2H][13C]([2H])=C(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is KBKHFBOYLWDWBP-WGVGGRBOSA-N. The full InChI is InChI=1S/C18H16ClN3/c1-12(2)15-4-3-11-22-16(15)20-21-17(22)18(9-10-18)13-5-7-14(19)8-6-13/h3-8,11H,1,9-10H2,2H3/i1+1D2.
What are the key properties of 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 312.80 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclopropyl]-8-(1,1-dideuterio(113C)prop-1-en-2-yl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 122523077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).