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

C13H19N7OS — CID 18267198

IUPAC3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(CN(CCC#N)CCC#N)c1=S
InChIInChI=1S/C13H19N7OS/c1-18-12(5-4-11(16)21)17-20(13(18)22)10-19(8-2-6-14)9-3-7-15/h2-5,8-10H2,1H3,(H2,16,21)
InChIKeyYLMOJFWFXSBTGJ-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.46
Rot. Bonds9

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

3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (PubChem CID 18267198) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
PubChem CID18267198
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nn(CN(CCC#N)CCC#N)c1=S
InChIInChI=1S/C13H19N7OS/c1-18-12(5-4-11(16)21)17-20(13(18)22)10-19(8-2-6-14)9-3-7-15/h2-5,8-10H2,1H3,(H2,16,21)
InChIKeyYLMOJFWFXSBTGJ-UHFFFAOYSA-N
XLogP0.46
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide (CID 18267198) is 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nn(CN(CCC#N)CCC#N)c1=S.
What is the InChIKey of 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
The InChIKey is YLMOJFWFXSBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-18-12(5-4-11(16)21)17-20(13(18)22)10-19(8-2-6-14)9-3-7-15/h2-5,8-10H2,1H3,(H2,16,21).
What are the key properties of 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide?
3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide has a molecular weight of 321.41 g/mol, XLogP of 0.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 18267198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).