4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C19H17N5S — CID 110520382

IUPAC4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(/C=N\n2c(-c3ccccc3)n[nH]c2=S)c2ccccc2n1C
InChIInChI=1S/C19H17N5S/c1-13-16(15-10-6-7-11-17(15)23(13)2)12-20-24-18(21-22-19(24)25)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,22,25)/b20-12-
InChIKeyRQPNVXMUMPAQAH-NDENLUEZSA-N
MW347.45 g/mol
LogP4.29
Rot. Bonds3

About 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 110520382) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID110520382
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(/C=N\n2c(-c3ccccc3)n[nH]c2=S)c2ccccc2n1C
InChIInChI=1S/C19H17N5S/c1-13-16(15-10-6-7-11-17(15)23(13)2)12-20-24-18(21-22-19(24)25)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,22,25)/b20-12-
InChIKeyRQPNVXMUMPAQAH-NDENLUEZSA-N
XLogP4.29
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508073
3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 16606534
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136673038
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
CID 136689056
4-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136713977
3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520253
3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668474
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 110520382) is 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1c(/C=N\n2c(-c3ccccc3)n[nH]c2=S)c2ccccc2n1C.
What is the InChIKey of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RQPNVXMUMPAQAH-NDENLUEZSA-N. The full InChI is InChI=1S/C19H17N5S/c1-13-16(15-10-6-7-11-17(15)23(13)2)12-20-24-18(21-22-19(24)25)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,22,25)/b20-12-.
What are the key properties of 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 347.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).