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

C20H17ClF2N6O — CID 70695986

IUPAC1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cc1cn(Cc2ccccc2Cl)nn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H17ClF2N6O/c21-18-4-2-1-3-14(18)9-28-10-16(26-27-28)8-20(30,11-29-13-24-12-25-29)17-6-5-15(22)7-19(17)23/h1-7,10,12-13,30H,8-9,11H2
InChIKeyCEKBUFILVLSNKG-UHFFFAOYSA-N
MW430.85 g/mol
LogP2.98
Rot. Bonds7

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

1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 70695986) has the molecular formula C20H17ClF2N6O and a molecular weight of 430.85 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID70695986
Molecular FormulaC20H17ClF2N6O
Molecular Weight430.85 g/mol
Exact Mass430.11
IUPAC Name1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cc1cn(Cc2ccccc2Cl)nn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H17ClF2N6O/c21-18-4-2-1-3-14(18)9-28-10-16(26-27-28)8-20(30,11-29-13-24-12-25-29)17-6-5-15(22)7-19(17)23/h1-7,10,12-13,30H,8-9,11H2
InChIKeyCEKBUFILVLSNKG-UHFFFAOYSA-N
XLogP2.98
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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)-1-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70691806
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682
1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]amino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46945667
2-(2,4-difluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174750
1-[1-[[4-(cyclohexylmethyl)triazol-2-yl]methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 122227572
2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 78322012
2-(2,4-difluorophenyl)-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl-propan-2-ylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46174805
2-amino-3-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]triazol-4-yl]propanoic acid
CID 146681612
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 70695986) is 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cc1cn(Cc2ccccc2Cl)nn1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is CEKBUFILVLSNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O/c21-18-4-2-1-3-14(18)9-28-10-16(26-27-28)8-20(30,11-29-13-24-12-25-29)17-6-5-15(22)7-19(17)23/h1-7,10,12-13,30H,8-9,11H2.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 430.85 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 70695986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).