2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol

C20H22F2N4O — CID 135209013

IUPAC2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(C)c1ccc(NCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2N4O/c1-14(2)15-3-6-17(7-4-15)24-10-20(27,11-26-13-23-12-25-26)18-8-5-16(21)9-19(18)22/h3-9,12-14,24,27H,10-11H2,1-2H3
InChIKeyZALGMMCLYQQSMQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.68
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 135209013) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID135209013
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(C)c1ccc(NCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2N4O/c1-14(2)15-3-6-17(7-4-15)24-10-20(27,11-26-13-23-12-25-26)18-8-5-16(21)9-19(18)22/h3-9,12-14,24,27H,10-11H2,1-2H3
InChIKeyZALGMMCLYQQSMQ-UHFFFAOYSA-N
XLogP3.68
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 135209013) is 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol is CC(C)c1ccc(NCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is ZALGMMCLYQQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-14(2)15-3-6-17(7-4-15)24-10-20(27,11-26-13-23-12-25-26)18-8-5-16(21)9-19(18)22/h3-9,12-14,24,27H,10-11H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 372.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(4-propan-2-ylanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 135209013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).