3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C16H14N4S — CID 2728369

IUPAC3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S
InChIInChI=1S/C16H14N4S/c1-19-15(17-18-16(19)21)10-20-13-8-4-2-6-11(13)12-7-3-5-9-14(12)20/h2-9H,10H2,1H3,(H,18,21)
InChIKeyIJTCUQCTNPSRDK-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.63
Rot. Bonds2

About 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2728369) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2728369
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S
InChIInChI=1S/C16H14N4S/c1-19-15(17-18-16(19)21)10-20-13-8-4-2-6-11(13)12-7-3-5-9-14(12)20/h2-9H,10H2,1H3,(H,18,21)
InChIKeyIJTCUQCTNPSRDK-UHFFFAOYSA-N
XLogP3.63
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 2728369) is 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(Cn2c3ccccc3c3ccccc32)n[nH]c1=S.
What is the InChIKey of 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IJTCUQCTNPSRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-19-15(17-18-16(19)21)10-20-13-8-4-2-6-11(13)12-7-3-5-9-14(12)20/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 294.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbazol-9-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2728369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).