4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C21H19N5OS — CID 4726490

IUPAC4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1NCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19N5OS/c28-21-25-24-20(18-9-11-22-12-10-18)26(21)23-14-17-7-4-8-19(13-17)27-15-16-5-2-1-3-6-16/h1-13,23H,14-15H2,(H,25,28)
InChIKeyMDMRXLWQEZOTJZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.33
Rot. Bonds7

About 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4726490) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4726490
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1NCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19N5OS/c28-21-25-24-20(18-9-11-22-12-10-18)26(21)23-14-17-7-4-8-19(13-17)27-15-16-5-2-1-3-6-16/h1-13,23H,14-15H2,(H,25,28)
InChIKeyMDMRXLWQEZOTJZ-UHFFFAOYSA-N
XLogP4.33
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66541583
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727876
N-[(3-phenylmethoxyphenyl)methyl]pyridin-4-amine
CID 141029302
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
4-[(3-methoxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4725475
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726658
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726706
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
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-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 4726490) is 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1NCc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MDMRXLWQEZOTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c28-21-25-24-20(18-9-11-22-12-10-18)26(21)23-14-17-7-4-8-19(13-17)27-15-16-5-2-1-3-6-16/h1-13,23H,14-15H2,(H,25,28).
What are the key properties of 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 389.48 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).