N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C18H15N5O2S — CID 17411816

IUPACN-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccnc1)c1oc2ccccc2c1CSc1ncn[nH]1
InChIInChI=1S/C18H15N5O2S/c24-17(20-9-12-4-3-7-19-8-12)16-14(10-26-18-21-11-22-23-18)13-5-1-2-6-15(13)25-16/h1-8,11H,9-10H2,(H,20,24)(H,21,22,23)
InChIKeySRQMISQJAYUSBZ-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.17
Rot. Bonds6

About N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 17411816) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID17411816
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC NameN-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccnc1)c1oc2ccccc2c1CSc1ncn[nH]1
InChIInChI=1S/C18H15N5O2S/c24-17(20-9-12-4-3-7-19-8-12)16-14(10-26-18-21-11-22-23-18)13-5-1-2-6-15(13)25-16/h1-8,11H,9-10H2,(H,20,24)(H,21,22,23)
InChIKeySRQMISQJAYUSBZ-UHFFFAOYSA-N
XLogP3.17
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 17408892
N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 51129784
N-[(4-hydroxy-2-oxochromen-3-yl)methyl]pyridine-3-carboxamide
CID 54703150
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 30832009
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
CID 6699089
2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
CID 110681421
2-(1,2-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46612175
5-bromo-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 750404
N-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 18281785
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61318837

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 17411816) is N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is O=C(NCc1cccnc1)c1oc2ccccc2c1CSc1ncn[nH]1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is SRQMISQJAYUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c24-17(20-9-12-4-3-7-19-8-12)16-14(10-26-18-21-11-22-23-18)13-5-1-2-6-15(13)25-16/h1-8,11H,9-10H2,(H,20,24)(H,21,22,23).
What are the key properties of N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 365.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17411816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).