3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol

C9H17N3S2 — CID 104604845

IUPAC3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol
SMILESCC(CCS)CCSc1ncnn1C
InChIInChI=1S/C9H17N3S2/c1-8(3-5-13)4-6-14-9-10-7-11-12(9)2/h7-8,13H,3-6H2,1-2H3
InChIKeyGPUHJPOKDVDNCQ-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.25
Rot. Bonds6

About 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol

3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol (PubChem CID 104604845) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol
PubChem CID104604845
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Name3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol
SMILESCC(CCS)CCSc1ncnn1C
InChIInChI=1S/C9H17N3S2/c1-8(3-5-13)4-6-14-9-10-7-11-12(9)2/h7-8,13H,3-6H2,1-2H3
InChIKeyGPUHJPOKDVDNCQ-UHFFFAOYSA-N
XLogP2.25
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol 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

5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
2-amino-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 104604791
5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104603526
5-(3-bromo-2-methylpropyl)sulfanyl-1-methyl-1,2,4-triazole
CID 104602649
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
CID 104604049
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 104603816
2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 104603883
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 86790312

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol?
The IUPAC name of 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol (CID 104604845) is 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol.
What is the SMILES notation for 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol?
The canonical SMILES for 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol is CC(CCS)CCSc1ncnn1C.
What is the InChIKey of 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol?
The InChIKey is GPUHJPOKDVDNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-8(3-5-13)4-6-14-9-10-7-11-12(9)2/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol?
3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol has a molecular weight of 231.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol is sourced from PubChem (CID 104604845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).