N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C16H17F3N4OS — CID 102556746

IUPACN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCn1c(CCNC(=O)C2CC2c2ccccc2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C16H17F3N4OS/c1-23-13(21-22-15(23)25)6-7-20-14(24)11-8-10(11)9-4-2-3-5-12(9)16(17,18)19/h2-5,10-11H,6-8H2,1H3,(H,20,24)(H,22,25)
InChIKeyNAJPYEYXWYYYJC-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.96
Rot. Bonds5

About N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 102556746) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID102556746
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCn1c(CCNC(=O)C2CC2c2ccccc2C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C16H17F3N4OS/c1-23-13(21-22-15(23)25)6-7-20-14(24)11-8-10(11)9-4-2-3-5-12(9)16(17,18)19/h2-5,10-11H,6-8H2,1H3,(H,20,24)(H,22,25)
InChIKeyNAJPYEYXWYYYJC-UHFFFAOYSA-N
XLogP2.96
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 98934794
cis-(1S,2R)-2-(2-methoxyphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95178723
cis-(1R,2S)-2-[2-(trifluoromethyl)phenyl]-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 97185406
3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119176944
trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95179182
4-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]butanoic acid
CID 129415418
trans-(1S,2S)-N-(2-sulfamoylethyl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96559310
N-(2-hydroxypropyl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78856114
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 99294319
methyl 6-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoate
CID 86914458
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)cyclopropane-1-carboxamide
CID 102558496
cis-(1R,2S)-N'-acetyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 95907598

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 102556746) is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Cn1c(CCNC(=O)C2CC2c2ccccc2C(F)(F)F)n[nH]c1=S.
What is the InChIKey of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is NAJPYEYXWYYYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-23-13(21-22-15(23)25)6-7-20-14(24)11-8-10(11)9-4-2-3-5-12(9)16(17,18)19/h2-5,10-11H,6-8H2,1H3,(H,20,24)(H,22,25).
What are the key properties of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 370.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 102556746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).