2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

C8H16N4OS — CID 64806144

IUPAC2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCC(C)NC(CO)CSc1ncn[nH]1
InChIInChI=1S/C8H16N4OS/c1-6(2)11-7(3-13)4-14-8-9-5-10-12-8/h5-7,11,13H,3-4H2,1-2H3,(H,9,10,12)
InChIKeyWMYHHUPKHQZKKI-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.26
Rot. Bonds6

About 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (PubChem CID 64806144) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
PubChem CID64806144
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCC(C)NC(CO)CSc1ncn[nH]1
InChIInChI=1S/C8H16N4OS/c1-6(2)11-7(3-13)4-14-8-9-5-10-12-8/h5-7,11,13H,3-4H2,1-2H3,(H,9,10,12)
InChIKeyWMYHHUPKHQZKKI-UHFFFAOYSA-N
XLogP0.26
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The IUPAC name of 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (CID 64806144) is 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is CC(C)NC(CO)CSc1ncn[nH]1.
What is the InChIKey of 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The InChIKey is WMYHHUPKHQZKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6(2)11-7(3-13)4-14-8-9-5-10-12-8/h5-7,11,13H,3-4H2,1-2H3,(H,9,10,12).
What are the key properties of 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol has a molecular weight of 216.31 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 64806144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).