5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C13H23N3S — CID 170031078

IUPAC5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCSn1nnc2c1CCCCC(CC(C)C)C2
InChIInChI=1S/C13H23N3S/c1-10(2)8-11-6-4-5-7-13-12(9-11)14-15-16(13)17-3/h10-11H,4-9H2,1-3H3
InChIKeyAWZZCYCPQHHLSL-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.34
Rot. Bonds3

About 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 170031078) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID170031078
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCSn1nnc2c1CCCCC(CC(C)C)C2
InChIInChI=1S/C13H23N3S/c1-10(2)8-11-6-4-5-7-13-12(9-11)14-15-16(13)17-3/h10-11H,4-9H2,1-3H3
InChIKeyAWZZCYCPQHHLSL-UHFFFAOYSA-N
XLogP3.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
methane;2-methylpropylcyclopentane
CID 161254337
2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159402972
2-[[3-(2-methylpropyl)cyclohexylidene]amino]guanidine
CID 107430498
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
cyclopentane;iron;2-methylpropylcyclopentane
CID 172726896
6-(2-methylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 170260134
[[3-(2-methylpropyl)cyclohexylidene]amino]thiourea
CID 107430497
[2-(2-methylpropyl)azepan-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 119042821
1,2-bis(2-methylpropyl)cycloheptane
CID 175310859
(5S)-5-(2-methylpropyl)piperidin-2-one
CID 172505692
(5R)-3-[(2R)-butan-2-yl]-4,5,6,7-tetrahydrobenzotriazol-5-amine
CID 125455275

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 170031078) is 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is CSn1nnc2c1CCCCC(CC(C)C)C2.
What is the InChIKey of 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is AWZZCYCPQHHLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10(2)8-11-6-4-5-7-13-12(9-11)14-15-16(13)17-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 253.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-methylsulfanyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 170031078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).