3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine

C12H24N4S — CID 64648159

IUPAC3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1nncn1C)C(C)(C)C
InChIInChI=1S/C12H24N4S/c1-6-7-13-10(12(2,3)4)8-17-11-15-14-9-16(11)5/h9-10,13H,6-8H2,1-5H3
InChIKeyQYSZLIMBFQMHQZ-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.32
Rot. Bonds6

About 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine

3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (PubChem CID 64648159) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
PubChem CID64648159
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1nncn1C)C(C)(C)C
InChIInChI=1S/C12H24N4S/c1-6-7-13-10(12(2,3)4)8-17-11-15-14-9-16(11)5/h9-10,13H,6-8H2,1-5H3
InChIKeyQYSZLIMBFQMHQZ-UHFFFAOYSA-N
XLogP2.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylhexan-2-amine
CID 64650120
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
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
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine
CID 64702873
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
CID 86262548
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-1-amine
CID 62578296
1-(2-fluorophenyl)sulfanyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64619887
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2515116
1-(1-cyclopentyltetrazol-5-yl)sulfanyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64649712
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 94055657
2-methyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 64807236

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (CID 64648159) is 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is CCCNC(CSc1nncn1C)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The InChIKey is QYSZLIMBFQMHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-6-7-13-10(12(2,3)4)8-17-11-15-14-9-16(11)5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine has a molecular weight of 256.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is sourced from PubChem (CID 64648159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).