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

C14H15N5S — CID 5412805

IUPAC3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C\c1cn(C)c2ccccc12
InChIInChI=1S/C14H15N5S/c1-3-13-16-17-14(20)19(13)15-8-10-9-18(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3,(H,17,20)/b15-8-
InChIKeyGKXPTJUFHKKBTP-NVNXTCNLSA-N
MW285.38 g/mol
LogP2.88
Rot. Bonds3

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

3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5412805) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5412805
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C\c1cn(C)c2ccccc12
InChIInChI=1S/C14H15N5S/c1-3-13-16-17-14(20)19(13)15-8-10-9-18(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3,(H,17,20)/b15-8-
InChIKeyGKXPTJUFHKKBTP-NVNXTCNLSA-N
XLogP2.88
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.88
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)-(2-bromophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 5398593
3-(furan-2-yl)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520923
3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 16606534
3-[4-[(Z)-(1-methylindol-3-yl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508208
3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587766
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
3-ethyl-4-[(E)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858506
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005
3-ethyl-4-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316401
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5412805) is 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C\c1cn(C)c2ccccc12.
What is the InChIKey of 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GKXPTJUFHKKBTP-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H15N5S/c1-3-13-16-17-14(20)19(13)15-8-10-9-18(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3,(H,17,20)/b15-8-.
What are the key properties of 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 285.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5412805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).