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

C17H15ClN6O5S — CID 3896473

IUPACN-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H15ClN6O5S/c1-23-14(8-19-16(26)13-3-2-6-29-13)21-22-17(23)30-9-15(25)20-12-7-10(24(27)28)4-5-11(12)18/h2-7H,8-9H2,1H3,(H,19,26)(H,20,25)
InChIKeyKZGWBGKYGBXVPK-UHFFFAOYSA-N
MW450.86 g/mol
LogP2.63
Rot. Bonds8

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

N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 3896473) has the molecular formula C17H15ClN6O5S and a molecular weight of 450.86 g/mol. Its IUPAC name is N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID3896473
Molecular FormulaC17H15ClN6O5S
Molecular Weight450.86 g/mol
Exact Mass450.05
IUPAC NameN-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H15ClN6O5S/c1-23-14(8-19-16(26)13-3-2-6-29-13)21-22-17(23)30-9-15(25)20-12-7-10(24(27)28)4-5-11(12)18/h2-7H,8-9H2,1H3,(H,19,26)(H,20,25)
InChIKeyKZGWBGKYGBXVPK-UHFFFAOYSA-N
XLogP2.63
TPSA145.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126359355
2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5209807
N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126166382
2-chloro-N-[[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360843
N-[[5-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495352
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3317079
N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127579
N-[[5-[2-(3-hydroxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 17019328
N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 5009374
N-[[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 986431
2,4-dichloro-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368186
4-chloro-3-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4303467

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 3896473) is N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is KZGWBGKYGBXVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O5S/c1-23-14(8-19-16(26)13-3-2-6-29-13)21-22-17(23)30-9-15(25)20-12-7-10(24(27)28)4-5-11(12)18/h2-7H,8-9H2,1H3,(H,19,26)(H,20,25).
What are the key properties of N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 450.86 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3896473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).