3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

C24H44N4O2S3 — CID 121316028

IUPAC3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCCn1cc(CNC)nn1
InChIInChI=1S/C24H44N4O2S3/c1-5-6-7-8-9-10-11-12-13-14-18-32-23(31)33-24(2,3)22(29)30-17-15-16-28-20-21(19-25-4)26-27-28/h20,25H,5-19H2,1-4H3
InChIKeyBXIQFHPONSVOGM-UHFFFAOYSA-N
MW516.84 g/mol
LogP6.38
Rot. Bonds19

About 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (PubChem CID 121316028) has the molecular formula C24H44N4O2S3 and a molecular weight of 516.84 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
PubChem CID121316028
Molecular FormulaC24H44N4O2S3
Molecular Weight516.84 g/mol
Exact Mass516.26
IUPAC Name3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCCn1cc(CNC)nn1
InChIInChI=1S/C24H44N4O2S3/c1-5-6-7-8-9-10-11-12-13-14-18-32-23(31)33-24(2,3)22(29)30-17-15-16-28-20-21(19-25-4)26-27-28/h20,25H,5-19H2,1-4H3
InChIKeyBXIQFHPONSVOGM-UHFFFAOYSA-N
XLogP6.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.84
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
2-methyl-N-[(1-octyltriazol-4-yl)methyl]propan-2-amine
CID 66191679
7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
CID 142439684
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 102174547
N-[(1-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486
N-methyl-1-[1-(4,4,4-trifluorobutyl)triazol-4-yl]methanamine
CID 115519644
2-[4-(methylaminomethyl)triazol-1-yl]-N-pentan-2-ylacetamide
CID 66192119
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The IUPAC name of 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate (CID 121316028) is 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate.
What is the SMILES notation for 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The canonical SMILES for 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCCn1cc(CNC)nn1.
What is the InChIKey of 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
The InChIKey is BXIQFHPONSVOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O2S3/c1-5-6-7-8-9-10-11-12-13-14-18-32-23(31)33-24(2,3)22(29)30-17-15-16-28-20-21(19-25-4)26-27-28/h20,25H,5-19H2,1-4H3.
What are the key properties of 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate?
3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate has a molecular weight of 516.84 g/mol, XLogP of 6.38, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)triazol-1-yl]propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 121316028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).