[(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol

C7H12N4O — CID 166485810

IUPAC[(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol
SMILESOC(c1ncn[nH]1)[C@@H]1CCCN1
InChIInChI=1S/C7H12N4O/c12-6(5-2-1-3-8-5)7-9-4-10-11-7/h4-6,8,12H,1-3H2,(H,9,10,11)/t5-,6?/m0/s1
InChIKeyNULPWNHUIFZJBP-ZBHICJROSA-N
MW168.20 g/mol
LogP-0.41
Rot. Bonds2

About [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol

[(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol (PubChem CID 166485810) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol
PubChem CID166485810
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name[(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol
SMILESOC(c1ncn[nH]1)[C@@H]1CCCN1
InChIInChI=1S/C7H12N4O/c12-6(5-2-1-3-8-5)7-9-4-10-11-7/h4-6,8,12H,1-3H2,(H,9,10,11)/t5-,6?/m0/s1
InChIKeyNULPWNHUIFZJBP-ZBHICJROSA-N
XLogP-0.41
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol?
The IUPAC name of [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol (CID 166485810) is [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol is OC(c1ncn[nH]1)[C@@H]1CCCN1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol?
The InChIKey is NULPWNHUIFZJBP-ZBHICJROSA-N. The full InChI is InChI=1S/C7H12N4O/c12-6(5-2-1-3-8-5)7-9-4-10-11-7/h4-6,8,12H,1-3H2,(H,9,10,11)/t5-,6?/m0/s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol?
[(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol has a molecular weight of 168.20 g/mol, XLogP of -0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pyrrolidin-2-yl]-(1H-1,2,4-triazol-5-yl)methanol is sourced from PubChem (CID 166485810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).