3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

C14H26N5O2S+ — CID 9193335

IUPAC3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S
InChIInChI=1S/C14H25N5O2S/c1-11(2)9-18-13(4-3-12(15)20)16-19(14(18)22)10-17-5-7-21-8-6-17/h11H,3-10H2,1-2H3,(H2,15,20)/p+1
InChIKeyBBVJHRSDAPLJDU-UHFFFAOYSA-O
MW328.46 g/mol
LogP-0.64
Rot. Bonds7

About 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide

3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 9193335) has the molecular formula C14H26N5O2S+ and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID9193335
Molecular FormulaC14H26N5O2S+
Molecular Weight328.46 g/mol
Exact Mass328.18
IUPAC Name3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S
InChIInChI=1S/C14H25N5O2S/c1-11(2)9-18-13(4-3-12(15)20)16-19(14(18)22)10-17-5-7-21-8-6-17/h11H,3-10H2,1-2H3,(H2,15,20)/p+1
InChIKeyBBVJHRSDAPLJDU-UHFFFAOYSA-O
XLogP-0.64
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
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-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 9193335) is 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nn(C[NH+]2CCOCC2)c1=S.
What is the InChIKey of 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BBVJHRSDAPLJDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25N5O2S/c1-11(2)9-18-13(4-3-12(15)20)16-19(14(18)22)10-17-5-7-21-8-6-17/h11H,3-10H2,1-2H3,(H2,15,20)/p+1.
What are the key properties of 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 328.46 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9193335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).