4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide

C21H27N5OS — CID 34899639

IUPAC4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(Cn2nc(C3CC3)n(C3CC3)c2=S)C2CC2)cc1
InChIInChI=1S/C21H27N5OS/c1-22-20(27)16-4-2-14(3-5-16)12-24(17-8-9-17)13-25-21(28)26(18-10-11-18)19(23-25)15-6-7-15/h2-5,15,17-18H,6-13H2,1H3,(H,22,27)
InChIKeyXLQWDIAGMAHDQU-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.61
Rot. Bonds8

About 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide

4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide (PubChem CID 34899639) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide
PubChem CID34899639
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(Cn2nc(C3CC3)n(C3CC3)c2=S)C2CC2)cc1
InChIInChI=1S/C21H27N5OS/c1-22-20(27)16-4-2-14(3-5-16)12-24(17-8-9-17)13-25-21(28)26(18-10-11-18)19(23-25)15-6-7-15/h2-5,15,17-18H,6-13H2,1H3,(H,22,27)
InChIKeyXLQWDIAGMAHDQU-UHFFFAOYSA-N
XLogP3.61
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide (CID 34899639) is 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(Cn2nc(C3CC3)n(C3CC3)c2=S)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide?
The InChIKey is XLQWDIAGMAHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-22-20(27)16-4-2-14(3-5-16)12-24(17-8-9-17)13-25-21(28)26(18-10-11-18)19(23-25)15-6-7-15/h2-5,15,17-18H,6-13H2,1H3,(H,22,27).
What are the key properties of 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide?
4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide has a molecular weight of 397.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 34899639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).