4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate

C29H29N5O3S — CID 59837182

IUPAC4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCC1=CN(c2cccc(OCNc3cccc(-[n+]4c([S-])nn(-c5ccccc5)c4C)c3)c2)C(C(=O)O)CC1
InChIInChI=1S/C29H29N5O3S/c1-20-14-15-27(28(35)36)32(18-20)24-11-7-13-26(17-24)37-19-30-22-8-6-12-25(16-22)33-21(2)34(31-29(33)38)23-9-4-3-5-10-23/h3-13,16-18,27,30H,14-15,19H2,1-2H3,(H-,31,35,36,38)
InChIKeyWVPYWICSWBSNGF-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.77
Rot. Bonds8

About 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate

4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 59837182) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID59837182
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCC1=CN(c2cccc(OCNc3cccc(-[n+]4c([S-])nn(-c5ccccc5)c4C)c3)c2)C(C(=O)O)CC1
InChIInChI=1S/C29H29N5O3S/c1-20-14-15-27(28(35)36)32(18-20)24-11-7-13-26(17-24)37-19-30-22-8-6-12-25(16-22)33-21(2)34(31-29(33)38)23-9-4-3-5-10-23/h3-13,16-18,27,30H,14-15,19H2,1-2H3,(H-,31,35,36,38)
InChIKeyWVPYWICSWBSNGF-UHFFFAOYSA-N
XLogP4.77
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate (CID 59837182) is 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate is CC1=CN(c2cccc(OCNc3cccc(-[n+]4c([S-])nn(-c5ccccc5)c4C)c3)c2)C(C(=O)O)CC1.
What is the InChIKey of 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is WVPYWICSWBSNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-20-14-15-27(28(35)36)32(18-20)24-11-7-13-26(17-24)37-19-30-22-8-6-12-25(16-22)33-21(2)34(31-29(33)38)23-9-4-3-5-10-23/h3-13,16-18,27,30H,14-15,19H2,1-2H3,(H-,31,35,36,38).
What are the key properties of 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate?
4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 527.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 59837182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).