4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C20H23N5OS — CID 5350205

IUPAC4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C20H23N5OS/c1-4-24(5-2)17-12-11-16(18(13-17)26-3)14-21-25-19(22-23-20(25)27)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,23,27)/b21-14+
InChIKeyNRVPUHCHVDEJFH-KGENOOAVSA-N
MW381.51 g/mol
LogP4.34
Rot. Bonds7

About 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5350205) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5350205
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C20H23N5OS/c1-4-24(5-2)17-12-11-16(18(13-17)26-3)14-21-25-19(22-23-20(25)27)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,23,27)/b21-14+
InChIKeyNRVPUHCHVDEJFH-KGENOOAVSA-N
XLogP4.34
TPSA58.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
4-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 779369
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
Hydrazinecarbothioamide, 2-((4-(diethylamino)phenyl)methylene)-N-((4-methoxyphenyl)methyl)-
CID 6889204
5-(4-Methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
CID 764320
4-{[4-(dimethylamino)benzylidene]amino}-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 6859988
1-benzyl-3-[[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]thiourea
CID 135521626
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
CID 135560362
4-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]-1H-1,2,4-triazole-5-thione
CID 137644768
4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5342671
5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854613
Hydrazinecarbothioamide, 2-((4-(diethylamino)phenyl)methylene)-N-((4-ethoxyphenyl)methyl)-
CID 9588976

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 5350205) is 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NRVPUHCHVDEJFH-KGENOOAVSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-24(5-2)17-12-11-16(18(13-17)26-3)14-21-25-19(22-23-20(25)27)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3,(H,23,27)/b21-14+.
What are the key properties of 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 381.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5350205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).