6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile

C18H22N6OS — CID 172667494

IUPAC6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(CN2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)ccc1C#N
InChIInChI=1S/C18H22N6OS/c1-26-18-12(6-19)2-3-15(22-18)9-23-7-13-4-16(24-11-20-10-21-24)17(25)5-14(13)8-23/h2-3,10-11,13-14,16-17,25H,4-5,7-9H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyHDUHXCRZZKYENW-YALNPMBYSA-N
MW370.48 g/mol
LogP1.71
Rot. Bonds4

About 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile

6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 172667494) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID172667494
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(CN2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)ccc1C#N
InChIInChI=1S/C18H22N6OS/c1-26-18-12(6-19)2-3-15(22-18)9-23-7-13-4-16(24-11-20-10-21-24)17(25)5-14(13)8-23/h2-3,10-11,13-14,16-17,25H,4-5,7-9H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyHDUHXCRZZKYENW-YALNPMBYSA-N
XLogP1.71
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile (CID 172667494) is 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile is CSc1nc(CN2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)ccc1C#N.
What is the InChIKey of 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is HDUHXCRZZKYENW-YALNPMBYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-26-18-12(6-19)2-3-15(22-18)9-23-7-13-4-16(24-11-20-10-21-24)17(25)5-14(13)8-23/h2-3,10-11,13-14,16-17,25H,4-5,7-9H2,1H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile?
6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 370.48 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 172667494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).