methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H23N5O4S — CID 653476

IUPACmethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccncc1
InChIInChI=1S/C21H23N5O4S/c1-29-12-4-11-26-19(15-7-9-22-10-8-15)24-25-21(26)31-14-18(27)23-17-6-3-5-16(13-17)20(28)30-2/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,23,27)
InChIKeyHDWIKVCAYWHNJR-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.89
Rot. Bonds10

About methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 653476) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID653476
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Namemethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccncc1
InChIInChI=1S/C21H23N5O4S/c1-29-12-4-11-26-19(15-7-9-22-10-8-15)24-25-21(26)31-14-18(27)23-17-6-3-5-16(13-17)20(28)30-2/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,23,27)
InChIKeyHDWIKVCAYWHNJR-UHFFFAOYSA-N
XLogP2.89
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 653476) is methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COCCCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccncc1.
What is the InChIKey of methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HDWIKVCAYWHNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-29-12-4-11-26-19(15-7-9-22-10-8-15)24-25-21(26)31-14-18(27)23-17-6-3-5-16(13-17)20(28)30-2/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,23,27).
What are the key properties of methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 441.51 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 653476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).