4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole

C16H31N3S2 — CID 156518632

IUPAC4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole
SMILESCCCCCCCC(C)n1nc(CSC)c(CSCC)n1
InChIInChI=1S/C16H31N3S2/c1-5-7-8-9-10-11-14(3)19-17-15(12-20-4)16(18-19)13-21-6-2/h14H,5-13H2,1-4H3
InChIKeyXWNNFXKYDFHJAP-UHFFFAOYSA-N
MW329.58 g/mol
LogP5.32
Rot. Bonds12

About 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole

4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole (PubChem CID 156518632) has the molecular formula C16H31N3S2 and a molecular weight of 329.58 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole
PubChem CID156518632
Molecular FormulaC16H31N3S2
Molecular Weight329.58 g/mol
Exact Mass329.20
IUPAC Name4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole
SMILESCCCCCCCC(C)n1nc(CSC)c(CSCC)n1
InChIInChI=1S/C16H31N3S2/c1-5-7-8-9-10-11-14(3)19-17-15(12-20-4)16(18-19)13-21-6-2/h14H,5-13H2,1-4H3
InChIKeyXWNNFXKYDFHJAP-UHFFFAOYSA-N
XLogP5.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nonan-2-yl-5-propyltetrazole
CID 177419840
3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole
CID 63385652
1-methylsulfanyloctan-2-amine
CID 62693396
4-(methylsulfanylmethyl)decane
CID 167202079
1-heptan-2-yl-2,5-dimethylpyrrole
CID 63404385
N-methyl-1-octan-2-ylimidazol-2-amine
CID 106564926
7-pentyltricosane
CID 90879409
17-pentylhexatriacontane
CID 91327833
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole?
The IUPAC name of 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole (CID 156518632) is 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole?
The canonical SMILES for 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole is CCCCCCCC(C)n1nc(CSC)c(CSCC)n1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole?
The InChIKey is XWNNFXKYDFHJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S2/c1-5-7-8-9-10-11-14(3)19-17-15(12-20-4)16(18-19)13-21-6-2/h14H,5-13H2,1-4H3.
What are the key properties of 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole?
4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole has a molecular weight of 329.58 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-5-(methylsulfanylmethyl)-2-nonan-2-yltriazole is sourced from PubChem (CID 156518632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).