1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol

C8H16N4OS — CID 63539466

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CSc1nnc(C)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)3)14-5-7(13)4-9-2/h7,9,13H,4-5H2,1-3H3
InChIKeyZVPHZEAZZUXFAV-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.20
Rot. Bonds5

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol (PubChem CID 63539466) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol
PubChem CID63539466
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CSc1nnc(C)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)3)14-5-7(13)4-9-2/h7,9,13H,4-5H2,1-3H3
InChIKeyZVPHZEAZZUXFAV-UHFFFAOYSA-N
XLogP-0.20
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol (CID 63539466) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol is CNCC(O)CSc1nnc(C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
The InChIKey is ZVPHZEAZZUXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)3)14-5-7(13)4-9-2/h7,9,13H,4-5H2,1-3H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol has a molecular weight of 216.31 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 63539466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).