3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide

C17H17N7O4S — CID 55772192

IUPAC3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)nnc1C1CC1
InChIInChI=1S/C17H17N7O4S/c18-13(25)7-8-23-16(11-1-2-11)20-21-17(23)29-9-14-19-15(22-28-14)10-3-5-12(6-4-10)24(26)27/h3-6,11H,1-2,7-9H2,(H2,18,25)
InChIKeyZFWSBSKARWPBCS-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.28
Rot. Bonds9

About 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide

3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (PubChem CID 55772192) has the molecular formula C17H17N7O4S and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
PubChem CID55772192
Molecular FormulaC17H17N7O4S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)nnc1C1CC1
InChIInChI=1S/C17H17N7O4S/c18-13(25)7-8-23-16(11-1-2-11)20-21-17(23)29-9-14-19-15(22-28-14)10-3-5-12(6-4-10)24(26)27/h3-6,11H,1-2,7-9H2,(H2,18,25)
InChIKeyZFWSBSKARWPBCS-UHFFFAOYSA-N
XLogP2.28
TPSA155.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368
4-[4-(2-methylpropyl)-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55733277
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 32627243
5-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 46481864
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040236
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 17445186
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 139073448
3-cyclohexyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 30764036
5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 22110666
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
3-(4-nitrophenyl)-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55733191
N-[3-[3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33373754

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide (CID 55772192) is 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)nnc1C1CC1.
What is the InChIKey of 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
The InChIKey is ZFWSBSKARWPBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4S/c18-13(25)7-8-23-16(11-1-2-11)20-21-17(23)29-9-14-19-15(22-28-14)10-3-5-12(6-4-10)24(26)27/h3-6,11H,1-2,7-9H2,(H2,18,25).
What are the key properties of 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide?
3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide has a molecular weight of 415.44 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-5-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55772192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).