1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole

C20H19F2N5S — CID 51878865

IUPAC1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
SMILESCCc1ccc(-c2nc(S[C@@H](C)c3nc4ccccc4n3C(F)F)n[nH]2)cc1
InChIInChI=1S/C20H19F2N5S/c1-3-13-8-10-14(11-9-13)17-24-20(26-25-17)28-12(2)18-23-15-6-4-5-7-16(15)27(18)19(21)22/h4-12,19H,3H2,1-2H3,(H,24,25,26)/t12-/m0/s1
InChIKeyPUNVCUTUKZCWAV-LBPRGKRZSA-N
MW399.47 g/mol
LogP5.63
Rot. Bonds6

About 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole

1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole (PubChem CID 51878865) has the molecular formula C20H19F2N5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
PubChem CID51878865
Molecular FormulaC20H19F2N5S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
SMILESCCc1ccc(-c2nc(S[C@@H](C)c3nc4ccccc4n3C(F)F)n[nH]2)cc1
InChIInChI=1S/C20H19F2N5S/c1-3-13-8-10-14(11-9-13)17-24-20(26-25-17)28-12(2)18-23-15-6-4-5-7-16(15)27(18)19(21)22/h4-12,19H,3H2,1-2H3,(H,24,25,26)/t12-/m0/s1
InChIKeyPUNVCUTUKZCWAV-LBPRGKRZSA-N
XLogP5.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole (CID 51878865) is 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole is CCc1ccc(-c2nc(S[C@@H](C)c3nc4ccccc4n3C(F)F)n[nH]2)cc1.
What is the InChIKey of 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
The InChIKey is PUNVCUTUKZCWAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F2N5S/c1-3-13-8-10-14(11-9-13)17-24-20(26-25-17)28-12(2)18-23-15-6-4-5-7-16(15)27(18)19(21)22/h4-12,19H,3H2,1-2H3,(H,24,25,26)/t12-/m0/s1.
What are the key properties of 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole?
1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole has a molecular weight of 399.47 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[(1S)-1-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole is sourced from PubChem (CID 51878865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).