1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole

C11H13ClFN3 — CID 146245888

IUPAC1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole
SMILESFCCc1cn(CC2C=CC=C(Cl)C2)nn1
InChIInChI=1S/C11H13ClFN3/c12-10-3-1-2-9(6-10)7-16-8-11(4-5-13)14-15-16/h1-3,8-9H,4-7H2
InChIKeyBLYXSIPKBCAAAM-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.49
Rot. Bonds4

About 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole

1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole (PubChem CID 146245888) has the molecular formula C11H13ClFN3 and a molecular weight of 241.70 g/mol. Its IUPAC name is 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole.

Molecular Properties

Compound Name1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole
PubChem CID146245888
Molecular FormulaC11H13ClFN3
Molecular Weight241.70 g/mol
Exact Mass241.08
IUPAC Name1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole
SMILESFCCc1cn(CC2C=CC=C(Cl)C2)nn1
InChIInChI=1S/C11H13ClFN3/c12-10-3-1-2-9(6-10)7-16-8-11(4-5-13)14-15-16/h1-3,8-9H,4-7H2
InChIKeyBLYXSIPKBCAAAM-UHFFFAOYSA-N
XLogP2.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole?
The IUPAC name of 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole (CID 146245888) is 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole.
What is the SMILES notation for 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole?
The canonical SMILES for 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole is FCCc1cn(CC2C=CC=C(Cl)C2)nn1.
What is the InChIKey of 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole?
The InChIKey is BLYXSIPKBCAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3/c12-10-3-1-2-9(6-10)7-16-8-11(4-5-13)14-15-16/h1-3,8-9H,4-7H2.
What are the key properties of 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole?
1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole has a molecular weight of 241.70 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole is sourced from PubChem (CID 146245888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).