3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H20N4OS — CID 110340517

IUPAC3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1cccc(/C=N/n2c(C)n[nH]c2=S)c1
InChIInChI=1S/C15H20N4OS/c1-3-4-5-9-20-14-8-6-7-13(10-14)11-16-19-12(2)17-18-15(19)21/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,21)/b16-11+
InChIKeyIILPLVRVDHFVIA-LFIBNONCSA-N
MW304.42 g/mol
LogP3.70
Rot. Bonds7

About 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110340517) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110340517
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCOc1cccc(/C=N/n2c(C)n[nH]c2=S)c1
InChIInChI=1S/C15H20N4OS/c1-3-4-5-9-20-14-8-6-7-13(10-14)11-16-19-12(2)17-18-15(19)21/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,21)/b16-11+
InChIKeyIILPLVRVDHFVIA-LFIBNONCSA-N
XLogP3.70
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.70
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-[(Z)-(3-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519393
3-butyl-4-[(Z)-(3-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538528
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112538462
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110340435
4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519124
4-[(Z)-[3-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5452095
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538442
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358815

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110340517) is 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCCOc1cccc(/C=N/n2c(C)n[nH]c2=S)c1.
What is the InChIKey of 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IILPLVRVDHFVIA-LFIBNONCSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-4-5-9-20-14-8-6-7-13(10-14)11-16-19-12(2)17-18-15(19)21/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,21)/b16-11+.
What are the key properties of 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110340517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).