4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C21H22N4S — CID 143589798

IUPAC4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1ccc2c(-n3c(-c4ccccc4C)n[nH]c3=S)cccc21
InChIInChI=1S/C21H22N4S/c1-3-4-13-24-14-12-17-18(24)10-7-11-19(17)25-20(22-23-21(25)26)16-9-6-5-8-15(16)2/h5-12,14H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyUSTGIORRMJZFQD-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.66
Rot. Bonds5

About 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143589798) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143589798
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1ccc2c(-n3c(-c4ccccc4C)n[nH]c3=S)cccc21
InChIInChI=1S/C21H22N4S/c1-3-4-13-24-14-12-17-18(24)10-7-11-19(17)25-20(22-23-21(25)26)16-9-6-5-8-15(16)2/h5-12,14H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyUSTGIORRMJZFQD-UHFFFAOYSA-N
XLogP5.66
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(1-methylindol-3-yl)methylideneamino]thiourea
CID 6872412
5-(4-F-PH)-4-((1H-Indol-3-ylmethylene)amino)-4H-1,2,4-triazol-3-YL hydrosulfide
CID 135521473
1H-Indole-3-carbaldehyde N-phenylthiosemicarbazone
CID 135775992
3-(9-carbazolylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 2728369
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 6863223
4-(((1H-Indol-3-yl)methylene)amino)-3-(2-fluorophenyl)-1H-1,2,4-triazole-5(4H)-thione
CID 135651380
Nur77 modulator 3
CID 135688226
4-Allyl-5-(2-carbazol-9-yl-ethyl)-4H-[1,2,4]triazole-3-thiol
CID 1677703
5-(2-Carbazol-9-yl-ethyl)-4-(2-methyl-allyl)-4H-[1,2,4]triazole-3-thiol
CID 1677704
4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 1252077
5-(1H-indol-3-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2768890
N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-N'-(3-methylphenyl)thiourea
CID 3524968

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 143589798) is 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is CCCCn1ccc2c(-n3c(-c4ccccc4C)n[nH]c3=S)cccc21.
What is the InChIKey of 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is USTGIORRMJZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-3-4-13-24-14-12-17-18(24)10-7-11-19(17)25-20(22-23-21(25)26)16-9-6-5-8-15(16)2/h5-12,14H,3-4,13H2,1-2H3,(H,23,26).
What are the key properties of 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 362.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylindol-4-yl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).