(3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile

C19H18N4O2S — CID 7458003

IUPAC(3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#CC1=C(n2ncnc2-c2ccc3c(c2)OCO3)S[C@H]2CCCCC[C@H]12
InChIInChI=1S/C19H18N4O2S/c20-9-14-13-4-2-1-3-5-17(13)26-19(14)23-18(21-10-22-23)12-6-7-15-16(8-12)25-11-24-15/h6-8,10,13,17H,1-5,11H2/t13-,17+/m1/s1
InChIKeyYOFHZOCZWZAQQV-DYVFJYSZSA-N
MW366.45 g/mol
LogP4.06
Rot. Bonds2

About (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile

(3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 7458003) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name(3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile
PubChem CID7458003
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#CC1=C(n2ncnc2-c2ccc3c(c2)OCO3)S[C@H]2CCCCC[C@H]12
InChIInChI=1S/C19H18N4O2S/c20-9-14-13-4-2-1-3-5-17(13)26-19(14)23-18(21-10-22-23)12-6-7-15-16(8-12)25-11-24-15/h6-8,10,13,17H,1-5,11H2/t13-,17+/m1/s1
InChIKeyYOFHZOCZWZAQQV-DYVFJYSZSA-N
XLogP4.06
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile?
The IUPAC name of (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile (CID 7458003) is (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile.
What is the SMILES notation for (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile?
The canonical SMILES for (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile is N#CC1=C(n2ncnc2-c2ccc3c(c2)OCO3)S[C@H]2CCCCC[C@H]12.
What is the InChIKey of (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile?
The InChIKey is YOFHZOCZWZAQQV-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H18N4O2S/c20-9-14-13-4-2-1-3-5-17(13)26-19(14)23-18(21-10-22-23)12-6-7-15-16(8-12)25-11-24-15/h6-8,10,13,17H,1-5,11H2/t13-,17+/m1/s1.
What are the key properties of (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile?
(3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 366.45 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-2-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 7458003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).