4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

C21H22F3N3OS — CID 142249434

IUPAC4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCc1ccc(-n2c(Sc3ccc(C(C)(C)F)cc3)n[nH]c2=O)c(C(F)F)c1
InChIInChI=1S/C21H22F3N3OS/c1-4-5-13-6-11-17(16(12-13)18(22)23)27-19(28)25-26-20(27)29-15-9-7-14(8-10-15)21(2,3)24/h6-12,18H,4-5H2,1-3H3,(H,25,28)
InChIKeyNVBYFAUGBAWNLP-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.81
Rot. Bonds7

About 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one

4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 142249434) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID142249434
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCc1ccc(-n2c(Sc3ccc(C(C)(C)F)cc3)n[nH]c2=O)c(C(F)F)c1
InChIInChI=1S/C21H22F3N3OS/c1-4-5-13-6-11-17(16(12-13)18(22)23)27-19(28)25-26-20(27)29-15-9-7-14(8-10-15)21(2,3)24/h6-12,18H,4-5H2,1-3H3,(H,25,28)
InChIKeyNVBYFAUGBAWNLP-UHFFFAOYSA-N
XLogP5.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 142249434) is 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCCc1ccc(-n2c(Sc3ccc(C(C)(C)F)cc3)n[nH]c2=O)c(C(F)F)c1.
What is the InChIKey of 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is NVBYFAUGBAWNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c1-4-5-13-6-11-17(16(12-13)18(22)23)27-19(28)25-26-20(27)29-15-9-7-14(8-10-15)21(2,3)24/h6-12,18H,4-5H2,1-3H3,(H,25,28).
What are the key properties of 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 421.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-4-propylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142249434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).