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

C7H12N4O — CID 104912639

IUPAC(3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
SMILESCn1cnnc1[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C7H12N4O/c1-11-4-9-10-7(11)6-2-5(12)3-8-6/h4-6,8,12H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyYPCYTBXDDWYMEN-WDSKDSINSA-N
MW168.20 g/mol
LogP-0.79
Rot. Bonds1

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

(3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol (PubChem CID 104912639) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
PubChem CID104912639
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name(3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
SMILESCn1cnnc1[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C7H12N4O/c1-11-4-9-10-7(11)6-2-5(12)3-8-6/h4-6,8,12H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyYPCYTBXDDWYMEN-WDSKDSINSA-N
XLogP-0.79
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol (CID 104912639) is (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol is Cn1cnnc1[C@@H]1C[C@H](O)CN1.
What is the InChIKey of (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
The InChIKey is YPCYTBXDDWYMEN-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12N4O/c1-11-4-9-10-7(11)6-2-5(12)3-8-6/h4-6,8,12H,2-3H2,1H3/t5-,6-/m0/s1.
What are the key properties of (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol?
(3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol has a molecular weight of 168.20 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol is sourced from PubChem (CID 104912639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).