N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C18H19N5O3S — CID 6495320

IUPACN-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIInChI=1S/C18H19N5O3S/c1-12-5-3-6-13(9-12)20-16(24)11-27-18-22-21-15(23(18)2)10-19-17(25)14-7-4-8-26-14/h3-9H,10-11H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyBGQNUVWMVDWKDI-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.38
Rot. Bonds7

About N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 6495320) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID6495320
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1
InChIInChI=1S/C18H19N5O3S/c1-12-5-3-6-13(9-12)20-16(24)11-27-18-22-21-15(23(18)2)10-19-17(25)14-7-4-8-26-14/h3-9H,10-11H2,1-2H3,(H,19,25)(H,20,24)
InChIKeyBGQNUVWMVDWKDI-UHFFFAOYSA-N
XLogP2.38
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 6495320) is N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c1.
What is the InChIKey of N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is BGQNUVWMVDWKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-12-5-3-6-13(9-12)20-16(24)11-27-18-22-21-15(23(18)2)10-19-17(25)14-7-4-8-26-14/h3-9H,10-11H2,1-2H3,(H,19,25)(H,20,24).
What are the key properties of N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 6495320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).