3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H17ClN4O2S — CID 110519908

IUPAC3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC)c(O)c1Cl
InChIInChI=1S/C14H17ClN4O2S/c1-3-4-5-11-17-18-14(22)19(11)16-8-9-6-7-10(21-2)13(20)12(9)15/h6-8,20H,3-5H2,1-2H3,(H,18,22)/b16-8-
InChIKeyDWEBFTZUZIJDNN-PXNMLYILSA-N
MW340.84 g/mol
LogP3.53
Rot. Bonds6

About 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519908) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519908
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC)c(O)c1Cl
InChIInChI=1S/C14H17ClN4O2S/c1-3-4-5-11-17-18-14(22)19(11)16-8-9-6-7-10(21-2)13(20)12(9)15/h6-8,20H,3-5H2,1-2H3,(H,18,22)/b16-8-
InChIKeyDWEBFTZUZIJDNN-PXNMLYILSA-N
XLogP3.53
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521030
3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110341619
3-butyl-4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519835
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136920950
4-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672875
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
3-butyl-4-[(Z)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519839
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873876
3-butyl-4-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6870208

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519908) is 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C\c1ccc(OC)c(O)c1Cl.
What is the InChIKey of 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DWEBFTZUZIJDNN-PXNMLYILSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-3-4-5-11-17-18-14(22)19(11)16-8-9-6-7-10(21-2)13(20)12(9)15/h6-8,20H,3-5H2,1-2H3,(H,18,22)/b16-8-.
What are the key properties of 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 340.84 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).