N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C15H21F3N4OS — CID 102557871

IUPACN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)C1CCCCC1C(F)(F)F
InChIInChI=1S/C15H21F3N4OS/c16-15(17,18)11-4-2-1-3-10(11)13(23)19-7-8-22-12(9-5-6-9)20-21-14(22)24/h9-11H,1-8H2,(H,19,23)(H,21,24)
InChIKeyRSASEMGPYKGVDJ-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.30
Rot. Bonds5

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

N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 102557871) has the molecular formula C15H21F3N4OS and a molecular weight of 362.42 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID102557871
Molecular FormulaC15H21F3N4OS
Molecular Weight362.42 g/mol
Exact Mass362.14
IUPAC NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)C1CCCCC1C(F)(F)F
InChIInChI=1S/C15H21F3N4OS/c16-15(17,18)11-4-2-1-3-10(11)13(23)19-7-8-22-12(9-5-6-9)20-21-14(22)24/h9-11H,1-8H2,(H,19,23)(H,21,24)
InChIKeyRSASEMGPYKGVDJ-UHFFFAOYSA-N
XLogP3.30
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 102557871) is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCn1c(C2CC2)n[nH]c1=S)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is RSASEMGPYKGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4OS/c16-15(17,18)11-4-2-1-3-10(11)13(23)19-7-8-22-12(9-5-6-9)20-21-14(22)24/h9-11H,1-8H2,(H,19,23)(H,21,24).
What are the key properties of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 362.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 102557871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).