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

C18H17N5O3S — CID 646407

IUPACmethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C18H17N5O3S/c1-23-16(12-7-9-19-10-8-12)21-22-18(23)27-11-15(24)20-14-5-3-13(4-6-14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyANBKMKSYOSGMIV-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.39
Rot. Bonds6

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

methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 646407) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID646407
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Namemethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C18H17N5O3S/c1-23-16(12-7-9-19-10-8-12)21-22-18(23)27-11-15(24)20-14-5-3-13(4-6-14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyANBKMKSYOSGMIV-UHFFFAOYSA-N
XLogP2.39
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 646407) is methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1.
What is the InChIKey of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ANBKMKSYOSGMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-23-16(12-7-9-19-10-8-12)21-22-18(23)27-11-15(24)20-14-5-3-13(4-6-14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 383.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 646407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).