3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine

C22H24F2N6OS — CID 38977278

IUPAC3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCc3nc4ccccc4n3C(F)F)n2N)c1
InChIInChI=1S/C22H24F2N6OS/c1-13(2)15-9-8-14(3)10-18(15)31-11-19-27-28-22(30(19)25)32-12-20-26-16-6-4-5-7-17(16)29(20)21(23)24/h4-10,13,21H,11-12,25H2,1-3H3
InChIKeyLHQCHKRBSVHQTE-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.04
Rot. Bonds8

About 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine

3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 38977278) has the molecular formula C22H24F2N6OS and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID38977278
Molecular FormulaC22H24F2N6OS
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCc3nc4ccccc4n3C(F)F)n2N)c1
InChIInChI=1S/C22H24F2N6OS/c1-13(2)15-9-8-14(3)10-18(15)31-11-19-27-28-22(30(19)25)32-12-20-26-16-6-4-5-7-17(16)29(20)21(23)24/h4-10,13,21H,11-12,25H2,1-3H3
InChIKeyLHQCHKRBSVHQTE-UHFFFAOYSA-N
XLogP5.04
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 38977278) is 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is Cc1ccc(C(C)C)c(OCc2nnc(SCc3nc4ccccc4n3C(F)F)n2N)c1.
What is the InChIKey of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is LHQCHKRBSVHQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6OS/c1-13(2)15-9-8-14(3)10-18(15)31-11-19-27-28-22(30(19)25)32-12-20-26-16-6-4-5-7-17(16)29(20)21(23)24/h4-10,13,21H,11-12,25H2,1-3H3.
What are the key properties of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 458.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 38977278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).