3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine

C12H24N4S — CID 64627532

IUPAC3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1n[nH]c(C)n1)C(C)(C)C
InChIInChI=1S/C12H24N4S/c1-6-7-13-10(12(3,4)5)8-17-11-14-9(2)15-16-11/h10,13H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyAHICZRDULJAXOO-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.62
Rot. Bonds6

About 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine

3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (PubChem CID 64627532) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
PubChem CID64627532
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC Name3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CSc1n[nH]c(C)n1)C(C)(C)C
InChIInChI=1S/C12H24N4S/c1-6-7-13-10(12(3,4)5)8-17-11-14-9(2)15-16-11/h10,13H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyAHICZRDULJAXOO-UHFFFAOYSA-N
XLogP2.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (CID 64627532) is 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is CCCNC(CSc1n[nH]c(C)n1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The InChIKey is AHICZRDULJAXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-6-7-13-10(12(3,4)5)8-17-11-14-9(2)15-16-11/h10,13H,6-8H2,1-5H3,(H,14,15,16).
What are the key properties of 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine has a molecular weight of 256.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is sourced from PubChem (CID 64627532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).