4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C16H15ClN4OS — CID 4726150

IUPAC4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1CNn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H15ClN4OS/c1-22-14-8-7-13(17)9-12(14)10-18-21-15(19-20-16(21)23)11-5-3-2-4-6-11/h2-9,18H,10H2,1H3,(H,20,23)
InChIKeyCSJCJGGGYYCYGZ-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.01
Rot. Bonds5

About 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726150) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID4726150
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1CNn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H15ClN4OS/c1-22-14-8-7-13(17)9-12(14)10-18-21-15(19-20-16(21)23)11-5-3-2-4-6-11/h2-9,18H,10H2,1H3,(H,20,23)
InChIKeyCSJCJGGGYYCYGZ-UHFFFAOYSA-N
XLogP4.01
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545021
4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545051
4-[(2-chloro-4,5-diethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541763
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541488
4-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540163
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541982
4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726790
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66543116
4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726413
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540882
4-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540604
4-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66540381

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 4726150) is 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(Cl)cc1CNn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CSJCJGGGYYCYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-22-14-8-7-13(17)9-12(14)10-18-21-15(19-20-16(21)23)11-5-3-2-4-6-11/h2-9,18H,10H2,1H3,(H,20,23).
What are the key properties of 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).