N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide

C13H18F2N4O2S — CID 99715933

IUPACN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)C(F)(F)C1(O)CCC1
InChIInChI=1S/C13H18F2N4O2S/c14-13(15,12(21)4-1-5-12)10(20)16-6-7-19-9(8-2-3-8)17-18-11(19)22/h8,21H,1-7H2,(H,16,20)(H,18,22)
InChIKeyQKOABAHMHXTVRW-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.48
Rot. Bonds6

About N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide

N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide (PubChem CID 99715933) has the molecular formula C13H18F2N4O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide
PubChem CID99715933
Molecular FormulaC13H18F2N4O2S
Molecular Weight332.38 g/mol
Exact Mass332.11
IUPAC NameN-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)C(F)(F)C1(O)CCC1
InChIInChI=1S/C13H18F2N4O2S/c14-13(15,12(21)4-1-5-12)10(20)16-6-7-19-9(8-2-3-8)17-18-11(19)22/h8,21H,1-7H2,(H,16,20)(H,18,22)
InChIKeyQKOABAHMHXTVRW-UHFFFAOYSA-N
XLogP1.48
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-difluoro-2-(1-hydroxycyclobutyl)acetamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide (CID 99715933) is N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide is O=C(NCCn1c(C2CC2)n[nH]c1=S)C(F)(F)C1(O)CCC1.
What is the InChIKey of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide?
The InChIKey is QKOABAHMHXTVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2S/c14-13(15,12(21)4-1-5-12)10(20)16-6-7-19-9(8-2-3-8)17-18-11(19)22/h8,21H,1-7H2,(H,16,20)(H,18,22).
What are the key properties of N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide?
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide has a molecular weight of 332.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-difluoro-2-(1-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 99715933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).