(3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol

C18H21N5O2 — CID 166354877

IUPAC(3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol
SMILESCn1nc(-c2cnn(Cc3ccccc3)c2)nc1C[C@@H]1COC[C@H]1O
InChIInChI=1S/C18H21N5O2/c1-22-17(7-14-11-25-12-16(14)24)20-18(21-22)15-8-19-23(10-15)9-13-5-3-2-4-6-13/h2-6,8,10,14,16,24H,7,9,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyFGUPXRSDVINTBZ-GDBMZVCRSA-N
MW339.40 g/mol
LogP1.28
Rot. Bonds5

About (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol

(3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol (PubChem CID 166354877) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol
PubChem CID166354877
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol
SMILESCn1nc(-c2cnn(Cc3ccccc3)c2)nc1C[C@@H]1COC[C@H]1O
InChIInChI=1S/C18H21N5O2/c1-22-17(7-14-11-25-12-16(14)24)20-18(21-22)15-8-19-23(10-15)9-13-5-3-2-4-6-13/h2-6,8,10,14,16,24H,7,9,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyFGUPXRSDVINTBZ-GDBMZVCRSA-N
XLogP1.28
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol with MolForge

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Related Compounds

3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole
CID 166355120
4-benzyloxolan-3-ol
CID 14785279
1-benzyl-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012747
2-(1-benzylpyrazol-4-yl)-5-fluoro-6-methylpyrimidin-4-amine
CID 130861609
5-(1-benzylpyrazol-4-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959479
4-(1-benzylpyrazol-4-yl)imidazole-1,5-diamine
CID 131010627
1-benzyl-4-[4-(4-chlorobut-1-en-2-yl)phenyl]pyrazole
CID 141193954
[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62770459
(3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408595
(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70910700
3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269290
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol (CID 166354877) is (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol is Cn1nc(-c2cnn(Cc3ccccc3)c2)nc1C[C@@H]1COC[C@H]1O.
What is the InChIKey of (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol?
The InChIKey is FGUPXRSDVINTBZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-22-17(7-14-11-25-12-16(14)24)20-18(21-22)15-8-19-23(10-15)9-13-5-3-2-4-6-13/h2-6,8,10,14,16,24H,7,9,11-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol?
(3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol has a molecular weight of 339.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol is sourced from PubChem (CID 166354877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).