3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride

C8H17ClN4S — CID 86262548

IUPAC3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
SMILESCC(C)C(N)CSc1nncn1C.Cl
InChIInChI=1S/C8H16N4S.ClH/c1-6(2)7(9)4-13-8-11-10-5-12(8)3;/h5-7H,4,9H2,1-3H3;1H
InChIKeyJDBXMNVDWXWFPB-UHFFFAOYSA-N
MW236.77 g/mol
LogP1.31
Rot. Bonds4

About 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride

3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride (PubChem CID 86262548) has the molecular formula C8H17ClN4S and a molecular weight of 236.77 g/mol. Its IUPAC name is 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
PubChem CID86262548
Molecular FormulaC8H17ClN4S
Molecular Weight236.77 g/mol
Exact Mass236.09
IUPAC Name3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
SMILESCC(C)C(N)CSc1nncn1C.Cl
InChIInChI=1S/C8H16N4S.ClH/c1-6(2)7(9)4-13-8-11-10-5-12(8)3;/h5-7H,4,9H2,1-3H3;1H
InChIKeyJDBXMNVDWXWFPB-UHFFFAOYSA-N
XLogP1.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride 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

2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-amine
CID 106808273
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 62266642
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64648159
1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648545
3-amino-4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 114370173
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648152
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64535790
1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64649533

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride?
The IUPAC name of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride (CID 86262548) is 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride?
The canonical SMILES for 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride is CC(C)C(N)CSc1nncn1C.Cl.
What is the InChIKey of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride?
The InChIKey is JDBXMNVDWXWFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S.ClH/c1-6(2)7(9)4-13-8-11-10-5-12(8)3;/h5-7H,4,9H2,1-3H3;1H.
What are the key properties of 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride?
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride has a molecular weight of 236.77 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 86262548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).