4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol

C12H24N4OS — CID 64805907

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1nnc(C)n1C
InChIInChI=1S/C12H24N4OS/c1-5-7-13-12(3,9-17)6-8-18-11-15-14-10(2)16(11)4/h13,17H,5-9H2,1-4H3
InChIKeyRCISJNYCTQYIOL-UHFFFAOYSA-N
MW272.42 g/mol
LogP1.36
Rot. Bonds8

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol (PubChem CID 64805907) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol
PubChem CID64805907
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1nnc(C)n1C
InChIInChI=1S/C12H24N4OS/c1-5-7-13-12(3,9-17)6-8-18-11-15-14-10(2)16(11)4/h13,17H,5-9H2,1-4H3
InChIKeyRCISJNYCTQYIOL-UHFFFAOYSA-N
XLogP1.36
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol (CID 64805907) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol is CCCNC(C)(CO)CCSc1nnc(C)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
The InChIKey is RCISJNYCTQYIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-5-7-13-12(3,9-17)6-8-18-11-15-14-10(2)16(11)4/h13,17H,5-9H2,1-4H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol has a molecular weight of 272.42 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64805907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).