1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole

C11H21N3S — CID 91309072

IUPAC1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole
SMILESCCSC(C)(C)CC(C)(C)n1ccnn1
InChIInChI=1S/C11H21N3S/c1-6-15-11(4,5)9-10(2,3)14-8-7-12-13-14/h7-8H,6,9H2,1-5H3
InChIKeyNJKMTSOZFLNGDW-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.93
Rot. Bonds5

About 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole

1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole (PubChem CID 91309072) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole.

Molecular Properties

Compound Name1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole
PubChem CID91309072
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole
SMILESCCSC(C)(C)CC(C)(C)n1ccnn1
InChIInChI=1S/C11H21N3S/c1-6-15-11(4,5)9-10(2,3)14-8-7-12-13-14/h7-8H,6,9H2,1-5H3
InChIKeyNJKMTSOZFLNGDW-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-2-(triazol-1-yl)propylidene]hydroxylamine
CID 152759396
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1-(2,4,4-trimethylpentan-2-yl)pyrazole
CID 123161936
[[2-methyl-2-(triazol-1-yl)butylidene]amino] N-methylcarbamate
CID 54217361
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
N,N-diethyl-1-(triazol-1-yl)propan-1-amine
CID 91155754
N-hydroxy-2-methyl-2-methylsulfonyl-N-(triazol-1-yl)butanamide
CID 88996028
bis(N,N-dimethyl-2-(triazol-1-yl)ethanamine);2-methylpropan-2-ol;2-methylprop-1-ene
CID 159088456
1-[1-(6-chloronaphthalen-2-yl)propyl]triazole
CID 174631783
triazol-1-ylmethyl 2,2-dimethylpropanoate
CID 142289422
3-phenyl-3-sulfanyl-3-(triazol-1-yl)propanoic acid
CID 135340362
1-ethylsulfanylimidazole;selane
CID 174961242

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole?
The IUPAC name of 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole (CID 91309072) is 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole.
What is the SMILES notation for 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole?
The canonical SMILES for 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole is CCSC(C)(C)CC(C)(C)n1ccnn1.
What is the InChIKey of 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole?
The InChIKey is NJKMTSOZFLNGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-6-15-11(4,5)9-10(2,3)14-8-7-12-13-14/h7-8H,6,9H2,1-5H3.
What are the key properties of 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole?
1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole has a molecular weight of 227.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanyl-2,4-dimethylpentan-2-yl)triazole is sourced from PubChem (CID 91309072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).