2-(4-tert-butyltriazol-1-yl)propane-2-thiol

C9H17N3S — CID 170097807

IUPAC2-(4-tert-butyltriazol-1-yl)propane-2-thiol
SMILESCC(C)(C)c1cn(C(C)(C)S)nn1
InChIInChI=1S/C9H17N3S/c1-8(2,3)7-6-12(11-10-7)9(4,5)13/h6,13H,1-5H3
InChIKeyPDAPNPFJMVPPPN-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.20
Rot. Bonds1

About 2-(4-tert-butyltriazol-1-yl)propane-2-thiol

2-(4-tert-butyltriazol-1-yl)propane-2-thiol (PubChem CID 170097807) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-(4-tert-butyltriazol-1-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(4-tert-butyltriazol-1-yl)propane-2-thiol
PubChem CID170097807
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name2-(4-tert-butyltriazol-1-yl)propane-2-thiol
SMILESCC(C)(C)c1cn(C(C)(C)S)nn1
InChIInChI=1S/C9H17N3S/c1-8(2,3)7-6-12(11-10-7)9(4,5)13/h6,13H,1-5H3
InChIKeyPDAPNPFJMVPPPN-UHFFFAOYSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1,4-ditert-butyltriazole);methane
CID 158842263
4-[2-(4-tert-butyltriazol-1-yl)propan-2-yl]-1,3-oxazole
CID 138581008
2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)
CID 158597391
4-tert-butyl-1-(3,3-dimethylbutyl)triazole
CID 90801752
4-tert-butyl-1-(4-tert-butylphenyl)triazole
CID 162480796
1-tert-butyl-4-(2-methylpentan-2-yl)triazole
CID 123716234
1,4-bis(2,4,4-trimethylpentan-2-yl)triazole
CID 123345375
1-[(2S)-5-(4-tert-butyltriazol-1-yl)-5-methylhexan-2-yl]-4-ethyltriazole
CID 174013771
4-tert-butyl-1-methyltriazole;4-(2,2-dimethylpropyl)-1-methyltriazole
CID 160685427
2,3-dimethyl-3-[1-(2,4,4-trimethylpentan-2-yl)triazol-4-yl]butan-2-ol
CID 91284315
4-tert-butyl-1-(4-propan-2-ylphenyl)triazole
CID 168749776
N-butan-2-yl-4-tert-butyl-N-methyltriazol-1-amine
CID 155417949

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyltriazol-1-yl)propane-2-thiol?
The IUPAC name of 2-(4-tert-butyltriazol-1-yl)propane-2-thiol (CID 170097807) is 2-(4-tert-butyltriazol-1-yl)propane-2-thiol.
What is the SMILES notation for 2-(4-tert-butyltriazol-1-yl)propane-2-thiol?
The canonical SMILES for 2-(4-tert-butyltriazol-1-yl)propane-2-thiol is CC(C)(C)c1cn(C(C)(C)S)nn1.
What is the InChIKey of 2-(4-tert-butyltriazol-1-yl)propane-2-thiol?
The InChIKey is PDAPNPFJMVPPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-8(2,3)7-6-12(11-10-7)9(4,5)13/h6,13H,1-5H3.
What are the key properties of 2-(4-tert-butyltriazol-1-yl)propane-2-thiol?
2-(4-tert-butyltriazol-1-yl)propane-2-thiol has a molecular weight of 199.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyltriazol-1-yl)propane-2-thiol is sourced from PubChem (CID 170097807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).