N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide

C17H21F3N4O2S — CID 121440229

IUPACN-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide
SMILESCCN(CCn1ncc(C(C)(C)O)n1)C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C17H21F3N4O2S/c1-4-23(9-10-24-21-11-14(22-24)16(2,3)26)15(25)12-7-5-6-8-13(12)27-17(18,19)20/h5-8,11,26H,4,9-10H2,1-3H3
InChIKeyKVMPPPATQDFNCU-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.28
Rot. Bonds7

About N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide

N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide (PubChem CID 121440229) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide
PubChem CID121440229
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC NameN-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide
SMILESCCN(CCn1ncc(C(C)(C)O)n1)C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C17H21F3N4O2S/c1-4-23(9-10-24-21-11-14(22-24)16(2,3)26)15(25)12-7-5-6-8-13(12)27-17(18,19)20/h5-8,11,26H,4,9-10H2,1-3H3
InChIKeyKVMPPPATQDFNCU-UHFFFAOYSA-N
XLogP3.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide (CID 121440229) is N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide is CCN(CCn1ncc(C(C)(C)O)n1)C(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide?
The InChIKey is KVMPPPATQDFNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-4-23(9-10-24-21-11-14(22-24)16(2,3)26)15(25)12-7-5-6-8-13(12)27-17(18,19)20/h5-8,11,26H,4,9-10H2,1-3H3.
What are the key properties of N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide?
N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide has a molecular weight of 402.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)triazol-2-yl]ethyl]-2-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 121440229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).