2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole

C20H18ClF2N5OS — CID 16624998

IUPAC2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESCOCCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF2N5OS/c1-29-11-10-27-18(13-6-8-14(21)9-7-13)25-26-20(27)30-12-17-24-15-4-2-3-5-16(15)28(17)19(22)23/h2-9,19H,10-12H2,1H3
InChIKeyXODBZUVLSIEEPZ-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.28
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole

2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole (PubChem CID 16624998) has the molecular formula C20H18ClF2N5OS and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
PubChem CID16624998
Molecular FormulaC20H18ClF2N5OS
Molecular Weight449.91 g/mol
Exact Mass449.09
IUPAC Name2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
SMILESCOCCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF2N5OS/c1-29-11-10-27-18(13-6-8-14(21)9-7-13)25-26-20(27)30-12-17-24-15-4-2-3-5-16(15)28(17)19(22)23/h2-9,19H,10-12H2,1H3
InChIKeyXODBZUVLSIEEPZ-UHFFFAOYSA-N
XLogP5.28
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(difluoromethyl)-2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 24629504
1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 38862892
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16624113
1-(difluoromethyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 24629610
1-(difluoromethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 16625311
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 2478901
1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3973528
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35431730
7-chloro-2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 16624371
2-(1H-benzimidazol-2-yl)-4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 2409225
(2S)-2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2611243
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole (CID 16624998) is 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole is COCCn1c(SCc2nc3ccccc3n2C(F)F)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
The InChIKey is XODBZUVLSIEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5OS/c1-29-11-10-27-18(13-6-8-14(21)9-7-13)25-26-20(27)30-12-17-24-15-4-2-3-5-16(15)28(17)19(22)23/h2-9,19H,10-12H2,1H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole?
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole has a molecular weight of 449.91 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole is sourced from PubChem (CID 16624998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).