4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione

C16H15N5S — CID 3688231

IUPAC4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S
InChIInChI=1S/C16H15N5S/c17-21-15(18-19-16(21)22)9-10-20-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20/h1-8H,9-10,17H2,(H,19,22)
InChIKeyNZSNNCFMXKAAPB-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.01
Rot. Bonds3

About 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3688231) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3688231
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S
InChIInChI=1S/C16H15N5S/c17-21-15(18-19-16(21)22)9-10-20-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20/h1-8H,9-10,17H2,(H,19,22)
InChIKeyNZSNNCFMXKAAPB-UHFFFAOYSA-N
XLogP3.01
TPSA64.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione (CID 3688231) is 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione is Nn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NZSNNCFMXKAAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c17-21-15(18-19-16(21)22)9-10-20-13-7-3-1-5-11(13)12-6-2-4-8-14(12)20/h1-8H,9-10,17H2,(H,19,22).
What are the key properties of 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 309.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3688231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).