1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane

C17H27N3S — CID 143912394

IUPAC1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane
SMILESCC1=CC2CC2(c2nc(C)n(CCC(C)(C)C)n2)C=C1.S
InChIInChI=1S/C17H25N3.H2S/c1-12-6-7-17(11-14(17)10-12)15-18-13(2)20(19-15)9-8-16(3,4)5;/h6-7,10,14H,8-9,11H2,1-5H3;1H2
InChIKeyIZYRVZPUTOQVKS-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.91
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane

1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane (PubChem CID 143912394) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane
PubChem CID143912394
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane
SMILESCC1=CC2CC2(c2nc(C)n(CCC(C)(C)C)n2)C=C1.S
InChIInChI=1S/C17H25N3.H2S/c1-12-6-7-17(11-14(17)10-12)15-18-13(2)20(19-15)9-8-16(3,4)5;/h6-7,10,14H,8-9,11H2,1-5H3;1H2
InChIKeyIZYRVZPUTOQVKS-UHFFFAOYSA-N
XLogP3.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7S)-2-(2,2-dimethylcyclopropyl)-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297204
9-Methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine
CID 58110023
2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 70887216
3-[(2Z,4E)-4-chlorohepta-2,4,6-trienyl]-5-methyl-1-(3,3,4-trimethylpentyl)-1,2,4-triazole
CID 89013361
1-(3,3-Dimethylbutyl)-3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-5-methyl-1,2,4-triazole
CID 144083694
3-cyclopropyl-5-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-3-yl]-1-propan-2-yl-1,2,4-triazole
CID 156101122
3-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046720
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole
CID 143046830
4-[5-(1-Cyclohepta-1,4,6-trien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpiperidine
CID 143046839
1-(3,3-Dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole
CID 143912395

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane?
The IUPAC name of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane (CID 143912394) is 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane?
The canonical SMILES for 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane is CC1=CC2CC2(c2nc(C)n(CCC(C)(C)C)n2)C=C1.S.
What is the InChIKey of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane?
The InChIKey is IZYRVZPUTOQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.H2S/c1-12-6-7-17(11-14(17)10-12)15-18-13(2)20(19-15)9-8-16(3,4)5;/h6-7,10,14H,8-9,11H2,1-5H3;1H2.
What are the key properties of 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane?
1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane has a molecular weight of 305.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-5-methyl-3-(4-methyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-1,2,4-triazole;sulfane is sourced from PubChem (CID 143912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).