N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide

C17H18F2N4OS — CID 102558519

IUPACN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)C1CC1c1c(F)cccc1F
InChIInChI=1S/C17H18F2N4OS/c18-12-2-1-3-13(19)14(12)10-8-11(10)16(24)20-6-7-23-15(9-4-5-9)21-22-17(23)25/h1-3,9-11H,4-8H2,(H,20,24)(H,22,25)
InChIKeyAYRQSAUJJWLZRS-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.02
Rot. Bonds6

About N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide

N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide (PubChem CID 102558519) has the molecular formula C17H18F2N4OS and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
PubChem CID102558519
Molecular FormulaC17H18F2N4OS
Molecular Weight364.42 g/mol
Exact Mass364.12
IUPAC NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)C1CC1c1c(F)cccc1F
InChIInChI=1S/C17H18F2N4OS/c18-12-2-1-3-13(19)14(12)10-8-11(10)16(24)20-6-7-23-15(9-4-5-9)21-22-17(23)25/h1-3,9-11H,4-8H2,(H,20,24)(H,22,25)
InChIKeyAYRQSAUJJWLZRS-UHFFFAOYSA-N
XLogP3.02
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.02
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-(2,6-difluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide (CID 102558519) is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide is O=C(NCCn1c(C2CC2)n[nH]c1=S)C1CC1c1c(F)cccc1F.
What is the InChIKey of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is AYRQSAUJJWLZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4OS/c18-12-2-1-3-13(19)14(12)10-8-11(10)16(24)20-6-7-23-15(9-4-5-9)21-22-17(23)25/h1-3,9-11H,4-8H2,(H,20,24)(H,22,25).
What are the key properties of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide?
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 364.42 g/mol, XLogP of 3.02, 6 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-(2,6-difluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 102558519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).