3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline

C19H20ClFN4O — CID 70247320

IUPAC3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
SMILESCCn1c(-c2ccc(N)cc2Cl)nnc1C(C)(C)Oc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4O/c1-4-25-17(15-10-7-13(22)11-16(15)20)23-24-18(25)19(2,3)26-14-8-5-12(21)6-9-14/h5-11H,4,22H2,1-3H3
InChIKeyUHNLYDPOHGOQFT-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.65
Rot. Bonds5

About 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline

3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline (PubChem CID 70247320) has the molecular formula C19H20ClFN4O and a molecular weight of 374.85 g/mol. Its IUPAC name is 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
PubChem CID70247320
Molecular FormulaC19H20ClFN4O
Molecular Weight374.85 g/mol
Exact Mass374.13
IUPAC Name3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
SMILESCCn1c(-c2ccc(N)cc2Cl)nnc1C(C)(C)Oc1ccc(F)cc1
InChIInChI=1S/C19H20ClFN4O/c1-4-25-17(15-10-7-13(22)11-16(15)20)23-24-18(25)19(2,3)26-14-8-5-12(21)6-9-14/h5-11H,4,22H2,1-3H3
InChIKeyUHNLYDPOHGOQFT-UHFFFAOYSA-N
XLogP4.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline (CID 70247320) is 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline is CCn1c(-c2ccc(N)cc2Cl)nnc1C(C)(C)Oc1ccc(F)cc1.
What is the InChIKey of 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is UHNLYDPOHGOQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O/c1-4-25-17(15-10-7-13(22)11-16(15)20)23-24-18(25)19(2,3)26-14-8-5-12(21)6-9-14/h5-11H,4,22H2,1-3H3.
What are the key properties of 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 374.85 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 70247320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).