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

C16H16BrN5OS — CID 4726633

IUPAC4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Br)cc1CNn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C16H16BrN5OS/c1-2-23-14-4-3-13(17)9-12(14)10-19-22-15(20-21-16(22)24)11-5-7-18-8-6-11/h3-9,19H,2,10H2,1H3,(H,21,24)
InChIKeyMIEGCGPWWPOHQP-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.91
Rot. Bonds6

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

4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4726633) has the molecular formula C16H16BrN5OS and a molecular weight of 406.31 g/mol. Its IUPAC name is 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4726633
Molecular FormulaC16H16BrN5OS
Molecular Weight406.31 g/mol
Exact Mass405.03
IUPAC Name4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Br)cc1CNn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C16H16BrN5OS/c1-2-23-14-4-3-13(17)9-12(14)10-19-22-15(20-21-16(22)24)11-5-7-18-8-6-11/h3-9,19H,2,10H2,1H3,(H,21,24)
InChIKeyMIEGCGPWWPOHQP-UHFFFAOYSA-N
XLogP3.91
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.91
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-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725934
4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726658
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726462
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
CID 4726575
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66543155
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 4727737
2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
CID 4726546
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725899
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726999
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-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 4726633) is 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCOc1ccc(Br)cc1CNn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MIEGCGPWWPOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5OS/c1-2-23-14-4-3-13(17)9-12(14)10-19-22-15(20-21-16(22)24)11-5-7-18-8-6-11/h3-9,19H,2,10H2,1H3,(H,21,24).
What are the key properties of 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 406.31 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).