2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

C14H20N4OS — CID 102559086

IUPAC2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CC1C1CCC1
InChIInChI=1S/C14H20N4OS/c19-13(11-6-10(11)8-2-1-3-8)15-7-12-16-17-14(20)18(12)9-4-5-9/h8-11H,1-7H2,(H,15,19)(H,17,20)
InChIKeyYCUIVGSBRTZBKZ-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.33
Rot. Bonds5

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

2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 102559086) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID102559086
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1CC1C1CCC1
InChIInChI=1S/C14H20N4OS/c19-13(11-6-10(11)8-2-1-3-8)15-7-12-16-17-14(20)18(12)9-4-5-9/h8-11H,1-7H2,(H,15,19)(H,17,20)
InChIKeyYCUIVGSBRTZBKZ-UHFFFAOYSA-N
XLogP2.33
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.33
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 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (CID 102559086) is 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1CC1C1CCC1.
What is the InChIKey of 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is YCUIVGSBRTZBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c19-13(11-6-10(11)8-2-1-3-8)15-7-12-16-17-14(20)18(12)9-4-5-9/h8-11H,1-7H2,(H,15,19)(H,17,20).
What are the key properties of 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 292.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 102559086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).