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

C18H18BrN5O2S — CID 4726999

IUPAC4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18BrN5O2S/c1-3-8-26-16-14(19)9-12(10-15(16)25-2)11-21-24-17(22-23-18(24)27)13-4-6-20-7-5-13/h3-7,9-10,21H,1,8,11H2,2H3,(H,23,27)
InChIKeyAWRCPSHYQLALAH-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.08
Rot. Bonds8

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

4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4726999) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4726999
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H18BrN5O2S/c1-3-8-26-16-14(19)9-12(10-15(16)25-2)11-21-24-17(22-23-18(24)27)13-4-6-20-7-5-13/h3-7,9-10,21H,1,8,11H2,2H3,(H,23,27)
InChIKeyAWRCPSHYQLALAH-UHFFFAOYSA-N
XLogP4.08
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726658
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726555
4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4727002
4-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4727074
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-ethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726633
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 4726999) is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is C=CCOc1c(Br)cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AWRCPSHYQLALAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-3-8-26-16-14(19)9-12(10-15(16)25-2)11-21-24-17(22-23-18(24)27)13-4-6-20-7-5-13/h3-7,9-10,21H,1,8,11H2,2H3,(H,23,27).
What are the key properties of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 448.35 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).