5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

C14H12N6O3S — CID 39073389

IUPAC5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(CSc3n[nH]c(C4CC4)n3)n2)c1
InChIInChI=1S/C14H12N6O3S/c21-20(22)10-3-1-2-9(6-10)13-15-11(23-19-13)7-24-14-16-12(17-18-14)8-4-5-8/h1-3,6,8H,4-5,7H2,(H,16,17,18)
InChIKeyBITDCSOSZSBCGJ-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.93
Rot. Bonds6

About 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 39073389) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID39073389
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC Name5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(CSc3n[nH]c(C4CC4)n3)n2)c1
InChIInChI=1S/C14H12N6O3S/c21-20(22)10-3-1-2-9(6-10)13-15-11(23-19-13)7-24-14-16-12(17-18-14)8-4-5-8/h1-3,6,8H,4-5,7H2,(H,16,17,18)
InChIKeyBITDCSOSZSBCGJ-UHFFFAOYSA-N
XLogP2.93
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 18144154
2-benzyl-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46686008
5-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39066638
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39064805
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166650
5-[(1-benzyl-4,5-dihydroimidazol-2-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 2797585
3-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 39060337
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 8010165
5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 39069481
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 39073389) is 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc(CSc3n[nH]c(C4CC4)n3)n2)c1.
What is the InChIKey of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is BITDCSOSZSBCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S/c21-20(22)10-3-1-2-9(6-10)13-15-11(23-19-13)7-24-14-16-12(17-18-14)8-4-5-8/h1-3,6,8H,4-5,7H2,(H,16,17,18).
What are the key properties of 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 344.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 39073389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).