5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione

C11H10N4S — CID 10728167

IUPAC5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(Cc2c[nH]c3ccccc23)[nH][nH]1
InChIInChI=1S/C11H10N4S/c16-11-13-10(14-15-11)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,13,14,15,16)
InChIKeyBRQLOCARCUQRNN-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.54
Rot. Bonds2

About 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 10728167) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID10728167
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(Cc2c[nH]c3ccccc23)[nH][nH]1
InChIInChI=1S/C11H10N4S/c16-11-13-10(14-15-11)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,13,14,15,16)
InChIKeyBRQLOCARCUQRNN-UHFFFAOYSA-N
XLogP2.54
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

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

Launch Full Analysis

Related Compounds

4-hydroxy-2-(1H-indol-3-ylmethyl)-1H-pyrimidin-6-one
CID 67282201
1-(1H-indol-3-ylmethyl)isoquinoline
CID 24973276
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
CID 135044640
CID 135044640
3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3287082
1H-indol-3-ylmethanamine;hydrochloride
CID 52986033
1H-indol-3-ylmethylphosphane;hydrochloride
CID 173452856
3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-indole
CID 175085048
5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 15646289
3-ethyl-1H-indole;methanamine
CID 142222050
3-[(2-methoxyphenyl)methyl]-1H-indole
CID 102404836
CID 87710053
CID 87710053

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 10728167) is 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(Cc2c[nH]c3ccccc23)[nH][nH]1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is BRQLOCARCUQRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c16-11-13-10(14-15-11)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,13,14,15,16).
What are the key properties of 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 230.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 10728167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).