3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C22H18N4S — CID 10737910

IUPAC3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C22H18N4S/c1-14-18(17-10-4-5-11-19(17)23-14)13-21-24-25-22(27)26(21)20-12-6-8-15-7-2-3-9-16(15)20/h2-12,23H,13H2,1H3,(H,25,27)
InChIKeyBYDNRMRXDPUKLR-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.46
Rot. Bonds3

About 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 10737910) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID10737910
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC Name3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C22H18N4S/c1-14-18(17-10-4-5-11-19(17)23-14)13-21-24-25-22(27)26(21)20-12-6-8-15-7-2-3-9-16(15)20/h2-12,23H,13H2,1H3,(H,25,27)
InChIKeyBYDNRMRXDPUKLR-UHFFFAOYSA-N
XLogP5.46
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-naphthalen-1-yl-1H-benzimidazole-2-thione
CID 29067678
4-naphthalen-1-yl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 891655
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
[5-(methylsulfonylmethyl)-2-(4-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl] methanesulfonate
CID 58102255
2-[3-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
CID 72868259
3-benzyl-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 72712305
3-[2,4-bis(methoxymethoxy)-5-phenylphenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 68750670
3-[2-hydroxy-4-(2-hydroxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135520302
4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 87561122
3-[2-(3,5-dihydroxyhexan-2-yl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 67469516
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 10737910) is 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is Cc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1-c1cccc2ccccc12.
What is the InChIKey of 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BYDNRMRXDPUKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S/c1-14-18(17-10-4-5-11-19(17)23-14)13-21-24-25-22(27)26(21)20-12-6-8-15-7-2-3-9-16(15)20/h2-12,23H,13H2,1H3,(H,25,27).
What are the key properties of 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 370.48 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1H-indol-3-yl)methyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10737910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).