1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C18H17ClF2N4O — CID 56966763

IUPAC1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CNCc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H17ClF2N4O/c19-16-4-2-1-3-13(16)8-22-9-18(26,10-25-12-23-11-24-25)15-6-5-14(20)7-17(15)21/h1-7,11-12,22,26H,8-10H2
InChIKeyCGHJDANNUSTEGE-UHFFFAOYSA-N
MW378.81 g/mol
LogP2.89
Rot. Bonds7

About 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 56966763) has the molecular formula C18H17ClF2N4O and a molecular weight of 378.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID56966763
Molecular FormulaC18H17ClF2N4O
Molecular Weight378.81 g/mol
Exact Mass378.11
IUPAC Name1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CNCc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H17ClF2N4O/c19-16-4-2-1-3-13(16)8-22-9-18(26,10-25-12-23-11-24-25)15-6-5-14(20)7-17(15)21/h1-7,11-12,22,26H,8-10H2
InChIKeyCGHJDANNUSTEGE-UHFFFAOYSA-N
XLogP2.89
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
1-[4-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 86296331
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate
CID 86280586
1-[3-[2-(2-chlorophenyl)ethenyl]pyrrol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 67879733
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71589503
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylselanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171345060
2-(2,4-difluorophenyl)-1-[4-(2-phenylethynyl)pyrazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175009522
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 56966763) is 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CNCc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CGHJDANNUSTEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O/c19-16-4-2-1-3-13(16)8-22-9-18(26,10-25-12-23-11-24-25)15-6-5-14(20)7-17(15)21/h1-7,11-12,22,26H,8-10H2.
What are the key properties of 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 378.81 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 56966763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).