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

C13H16N4OS — CID 112538442

IUPAC4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1cccc(/C=N\n2cn[nH]c2=S)c1
InChIInChI=1S/C13H16N4OS/c1-2-3-7-18-12-6-4-5-11(8-12)9-15-17-10-14-16-13(17)19/h4-6,8-10H,2-3,7H2,1H3,(H,16,19)/b15-9-
InChIKeyGHSIGYFCPVKEMB-DHDCSXOGSA-N
MW276.37 g/mol
LogP3.00
Rot. Bonds6

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

4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 112538442) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID112538442
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1cccc(/C=N\n2cn[nH]c2=S)c1
InChIInChI=1S/C13H16N4OS/c1-2-3-7-18-12-6-4-5-11(8-12)9-15-17-10-14-16-13(17)19/h4-6,8-10H,2-3,7H2,1H3,(H,16,19)/b15-9-
InChIKeyGHSIGYFCPVKEMB-DHDCSXOGSA-N
XLogP3.00
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340578
4-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519393
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
3-butyl-4-[(Z)-(3-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538528
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519047
4-[(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23941459
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110340435
4-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135915614
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101
4-[(Z)-[4-methoxy-3-(methoxymethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211294

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 112538442) is 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCOc1cccc(/C=N\n2cn[nH]c2=S)c1.
What is the InChIKey of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GHSIGYFCPVKEMB-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-2-3-7-18-12-6-4-5-11(8-12)9-15-17-10-14-16-13(17)19/h4-6,8-10H,2-3,7H2,1H3,(H,16,19)/b15-9-.
What are the key properties of 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 276.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 112538442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).