N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide

C19H17F3N4O2S — CID 2823597

IUPACN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCn1c(CNC(=O)c2ccc(OC(F)(F)F)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C19H17F3N4O2S/c1-26-16(24-25-18(26)29-12-13-5-3-2-4-6-13)11-23-17(27)14-7-9-15(10-8-14)28-19(20,21)22/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeySDVHUQUOZICINZ-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.94
Rot. Bonds7

About N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 2823597) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide
PubChem CID2823597
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCn1c(CNC(=O)c2ccc(OC(F)(F)F)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C19H17F3N4O2S/c1-26-16(24-25-18(26)29-12-13-5-3-2-4-6-13)11-23-17(27)14-7-9-15(10-8-14)28-19(20,21)22/h2-10H,11-12H2,1H3,(H,23,27)
InChIKeySDVHUQUOZICINZ-UHFFFAOYSA-N
XLogP3.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide (CID 2823597) is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide is Cn1c(CNC(=O)c2ccc(OC(F)(F)F)cc2)nnc1SCc1ccccc1.
What is the InChIKey of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SDVHUQUOZICINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-26-16(24-25-18(26)29-12-13-5-3-2-4-6-13)11-23-17(27)14-7-9-15(10-8-14)28-19(20,21)22/h2-10H,11-12H2,1H3,(H,23,27).
What are the key properties of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide?
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 422.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 2823597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).