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

C6H12N4OS — CID 43188093

IUPAC1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCNCC(O)CSc1ncn[nH]1
InChIInChI=1S/C6H12N4OS/c1-7-2-5(11)3-12-6-8-4-9-10-6/h4-5,7,11H,2-3H2,1H3,(H,8,9,10)
InChIKeyDEICWCGQNPXTGT-UHFFFAOYSA-N
MW188.26 g/mol
LogP-0.52
Rot. Bonds5

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

1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 43188093) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID43188093
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESCNCC(O)CSc1ncn[nH]1
InChIInChI=1S/C6H12N4OS/c1-7-2-5(11)3-12-6-8-4-9-10-6/h4-5,7,11H,2-3H2,1H3,(H,8,9,10)
InChIKeyDEICWCGQNPXTGT-UHFFFAOYSA-N
XLogP-0.52
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 43188093) is 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is CNCC(O)CSc1ncn[nH]1.
What is the InChIKey of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is DEICWCGQNPXTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-7-2-5(11)3-12-6-8-4-9-10-6/h4-5,7,11H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol has a molecular weight of 188.26 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 43188093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).