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

C8H15N5O — CID 104911717

IUPAC(5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCNc1nnc([C@@H]2CC(O)CN2)n1C
InChIInChI=1S/C8H15N5O/c1-9-8-12-11-7(13(8)2)6-3-5(14)4-10-6/h5-6,10,14H,3-4H2,1-2H3,(H,9,12)/t5?,6-/m0/s1
InChIKeyLBYHSMKZSCIFNE-GDVGLLTNSA-N
MW197.24 g/mol
LogP-0.75
Rot. Bonds2

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

(5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 104911717) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID104911717
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name(5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCNc1nnc([C@@H]2CC(O)CN2)n1C
InChIInChI=1S/C8H15N5O/c1-9-8-12-11-7(13(8)2)6-3-5(14)4-10-6/h5-6,10,14H,3-4H2,1-2H3,(H,9,12)/t5?,6-/m0/s1
InChIKeyLBYHSMKZSCIFNE-GDVGLLTNSA-N
XLogP-0.75
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 104911717) is (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is CNc1nnc([C@@H]2CC(O)CN2)n1C.
What is the InChIKey of (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is LBYHSMKZSCIFNE-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H15N5O/c1-9-8-12-11-7(13(8)2)6-3-5(14)4-10-6/h5-6,10,14H,3-4H2,1-2H3,(H,9,12)/t5?,6-/m0/s1.
What are the key properties of (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 197.24 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104911717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).