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

C8H16N4OS — CID 43166325

IUPAC1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCC(C)NCC(O)CSc1ncn[nH]1
InChIInChI=1S/C8H16N4OS/c1-6(2)9-3-7(13)4-14-8-10-5-11-12-8/h5-7,9,13H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyMSHRJPGMCCMZLX-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.26
Rot. Bonds6

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

1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 43166325) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID43166325
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCC(C)NCC(O)CSc1ncn[nH]1
InChIInChI=1S/C8H16N4OS/c1-6(2)9-3-7(13)4-14-8-10-5-11-12-8/h5-7,9,13H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyMSHRJPGMCCMZLX-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 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 43166325) is 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is CC(C)NCC(O)CSc1ncn[nH]1.
What is the InChIKey of 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is MSHRJPGMCCMZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6(2)9-3-7(13)4-14-8-10-5-11-12-8/h5-7,9,13H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-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 1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 43166325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).