2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

C18H14ClF3N4OS — CID 55590170

IUPAC2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CSC(c1ccccc1)c1ccc(Cl)cc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C18H14ClF3N4OS/c19-13-8-6-12(7-9-13)15(11-4-2-1-3-5-11)28-10-14(27)23-17-24-16(25-26-17)18(20,21)22/h1-9,15H,10H2,(H2,23,24,25,26,27)
InChIKeyXMVALWDAVNQLMB-UHFFFAOYSA-N
MW426.85 g/mol
LogP4.94
Rot. Bonds6

About 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 55590170) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID55590170
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(CSC(c1ccccc1)c1ccc(Cl)cc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C18H14ClF3N4OS/c19-13-8-6-12(7-9-13)15(11-4-2-1-3-5-11)28-10-14(27)23-17-24-16(25-26-17)18(20,21)22/h1-9,15H,10H2,(H2,23,24,25,26,27)
InChIKeyXMVALWDAVNQLMB-UHFFFAOYSA-N
XLogP4.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 55590170) is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is O=C(CSC(c1ccccc1)c1ccc(Cl)cc1)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is XMVALWDAVNQLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c19-13-8-6-12(7-9-13)15(11-4-2-1-3-5-11)28-10-14(27)23-17-24-16(25-26-17)18(20,21)22/h1-9,15H,10H2,(H2,23,24,25,26,27).
What are the key properties of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 426.85 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 55590170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).