4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol

C7H13N5OS — CID 63703172

IUPAC4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol
SMILESCn1c(N)nnc1SC1CNCC1O
InChIInChI=1S/C7H13N5OS/c1-12-6(8)10-11-7(12)14-5-3-9-2-4(5)13/h4-5,9,13H,2-3H2,1H3,(H2,8,10)
InChIKeyPXVKPMKFJAPIFS-UHFFFAOYSA-N
MW215.28 g/mol
LogP-1.18
Rot. Bonds2

About 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol

4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol (PubChem CID 63703172) has the molecular formula C7H13N5OS and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol
PubChem CID63703172
Molecular FormulaC7H13N5OS
Molecular Weight215.28 g/mol
Exact Mass215.08
IUPAC Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol
SMILESCn1c(N)nnc1SC1CNCC1O
InChIInChI=1S/C7H13N5OS/c1-12-6(8)10-11-7(12)14-5-3-9-2-4(5)13/h4-5,9,13H,2-3H2,1H3,(H2,8,10)
InChIKeyPXVKPMKFJAPIFS-UHFFFAOYSA-N
XLogP-1.18
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol?
The IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol (CID 63703172) is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol is Cn1c(N)nnc1SC1CNCC1O.
What is the InChIKey of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol?
The InChIKey is PXVKPMKFJAPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5OS/c1-12-6(8)10-11-7(12)14-5-3-9-2-4(5)13/h4-5,9,13H,2-3H2,1H3,(H2,8,10).
What are the key properties of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol?
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol has a molecular weight of 215.28 g/mol, XLogP of -1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-3-ol is sourced from PubChem (CID 63703172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).