3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C17H31N5OS — CID 31670778

IUPAC3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)CN(CC(C)C)Cn1nc(CCC(N)=O)n(C2CC2)c1=S
InChIInChI=1S/C17H31N5OS/c1-12(2)9-20(10-13(3)4)11-21-17(24)22(14-5-6-14)16(19-21)8-7-15(18)23/h12-14H,5-11H2,1-4H3,(H2,18,23)
InChIKeyBPSLCMMCRGZOAD-UHFFFAOYSA-N
MW353.54 g/mol
LogP2.74
Rot. Bonds10

About 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 31670778) has the molecular formula C17H31N5OS and a molecular weight of 353.54 g/mol. Its IUPAC name is 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID31670778
Molecular FormulaC17H31N5OS
Molecular Weight353.54 g/mol
Exact Mass353.22
IUPAC Name3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)CN(CC(C)C)Cn1nc(CCC(N)=O)n(C2CC2)c1=S
InChIInChI=1S/C17H31N5OS/c1-12(2)9-20(10-13(3)4)11-21-17(24)22(14-5-6-14)16(19-21)8-7-15(18)23/h12-14H,5-11H2,1-4H3,(H2,18,23)
InChIKeyBPSLCMMCRGZOAD-UHFFFAOYSA-N
XLogP2.74
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 52.74
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 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 31670778) is 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)CN(CC(C)C)Cn1nc(CCC(N)=O)n(C2CC2)c1=S.
What is the InChIKey of 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BPSLCMMCRGZOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5OS/c1-12(2)9-20(10-13(3)4)11-21-17(24)22(14-5-6-14)16(19-21)8-7-15(18)23/h12-14H,5-11H2,1-4H3,(H2,18,23).
What are the key properties of 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 353.54 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 31670778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).