S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate

C17H18N4OS — CID 23771101

IUPACS-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate
SMILESCn1cnc(CSC(=O)n2c3c(c4ccccc42)CCCC3)n1
InChIInChI=1S/C17H18N4OS/c1-20-11-18-16(19-20)10-23-17(22)21-14-8-4-2-6-12(14)13-7-3-5-9-15(13)21/h2,4,6,8,11H,3,5,7,9-10H2,1H3
InChIKeyMLNVSXLWGRNYIK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.55
Rot. Bonds2

About S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate

S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate (PubChem CID 23771101) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate.

Molecular Properties

Compound NameS-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate
PubChem CID23771101
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameS-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate
SMILESCn1cnc(CSC(=O)n2c3c(c4ccccc42)CCCC3)n1
InChIInChI=1S/C17H18N4OS/c1-20-11-18-16(19-20)10-23-17(22)21-14-8-4-2-6-12(14)13-7-3-5-9-15(13)21/h2,4,6,8,11H,3,5,7,9-10H2,1H3
InChIKeyMLNVSXLWGRNYIK-UHFFFAOYSA-N
XLogP3.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate?
The IUPAC name of S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate (CID 23771101) is S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate.
What is the SMILES notation for S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate?
The canonical SMILES for S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate is Cn1cnc(CSC(=O)n2c3c(c4ccccc42)CCCC3)n1.
What is the InChIKey of S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate?
The InChIKey is MLNVSXLWGRNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-20-11-18-16(19-20)10-23-17(22)21-14-8-4-2-6-12(14)13-7-3-5-9-15(13)21/h2,4,6,8,11H,3,5,7,9-10H2,1H3.
What are the key properties of S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate?
S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate has a molecular weight of 326.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1-methyl-1,2,4-triazol-3-yl)methyl] 1,2,3,4-tetrahydrocarbazole-9-carbothioate is sourced from PubChem (CID 23771101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).