N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C21H19N5O2S — CID 112812140

IUPACN-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(c1ccc(CSc2ncn[nH]2)cc1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C21H19N5O2S/c27-20(18-7-5-16(6-8-18)14-29-21-23-15-24-25-21)26(13-19-4-2-10-28-19)12-17-3-1-9-22-11-17/h1-11,15H,12-14H2,(H,23,24,25)
InChIKeyFUAMKUVPKLJQPE-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.93
Rot. Bonds8

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

N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 112812140) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID112812140
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(c1ccc(CSc2ncn[nH]2)cc1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C21H19N5O2S/c27-20(18-7-5-16(6-8-18)14-29-21-23-15-24-25-21)26(13-19-4-2-10-28-19)12-17-3-1-9-22-11-17/h1-11,15H,12-14H2,(H,23,24,25)
InChIKeyFUAMKUVPKLJQPE-UHFFFAOYSA-N
XLogP3.93
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55334081
N-(furan-2-ylmethyl)-4-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 78843578
5,6-dichloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 52558245
5-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 68957437
4-(benzimidazol-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 112812157
4-(1,3-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 78843585
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99181571
N-(furan-2-ylmethyl)-4,5-dimethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 78843575
2-(furan-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 99186712
N-(furan-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 134016667
N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 25479546
(1R,2S,4S)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98288464

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 112812140) is N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(c1ccc(CSc2ncn[nH]2)cc1)N(Cc1cccnc1)Cc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is FUAMKUVPKLJQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-20(18-7-5-16(6-8-18)14-29-21-23-15-24-25-21)26(13-19-4-2-10-28-19)12-17-3-1-9-22-11-17/h1-11,15H,12-14H2,(H,23,24,25).
What are the key properties of N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 112812140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).