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

C6H12N4OS — CID 64806989

IUPAC2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCC(N)(CO)CSc1ncn[nH]1
InChIInChI=1S/C6H12N4OS/c1-6(7,2-11)3-12-5-8-4-9-10-5/h4,11H,2-3,7H2,1H3,(H,8,9,10)
InChIKeyXVXVJRXFDQZICX-UHFFFAOYSA-N
MW188.26 g/mol
LogP-0.39
Rot. Bonds4

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

2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (PubChem CID 64806989) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
PubChem CID64806989
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCC(N)(CO)CSc1ncn[nH]1
InChIInChI=1S/C6H12N4OS/c1-6(7,2-11)3-12-5-8-4-9-10-5/h4,11H,2-3,7H2,1H3,(H,8,9,10)
InChIKeyXVXVJRXFDQZICX-UHFFFAOYSA-N
XLogP-0.39
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The IUPAC name of 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (CID 64806989) is 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The canonical SMILES for 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is CC(N)(CO)CSc1ncn[nH]1.
What is the InChIKey of 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The InChIKey is XVXVJRXFDQZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-6(7,2-11)3-12-5-8-4-9-10-5/h4,11H,2-3,7H2,1H3,(H,8,9,10).
What are the key properties of 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol has a molecular weight of 188.26 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 64806989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).