1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide

C19H15BrN8O2S — CID 6879179

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CSc1ccccc1
InChIInChI=1S/C19H15BrN8O2S/c20-13-8-6-12(7-9-13)10-22-24-19(29)16-15(11-31-14-4-2-1-3-5-14)28(27-23-16)18-17(21)25-30-26-18/h1-10H,11H2,(H2,21,25)(H,24,29)/b22-10+
InChIKeyDLNVUICGSDEHER-LSHDLFTRSA-N
MW499.35 g/mol
LogP3.05
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 6879179) has the molecular formula C19H15BrN8O2S and a molecular weight of 499.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
PubChem CID6879179
Molecular FormulaC19H15BrN8O2S
Molecular Weight499.35 g/mol
Exact Mass498.02
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CSc1ccccc1
InChIInChI=1S/C19H15BrN8O2S/c20-13-8-6-12(7-9-13)10-22-24-19(29)16-15(11-31-14-4-2-1-3-5-14)28(27-23-16)18-17(21)25-30-26-18/h1-10H,11H2,(H2,21,25)(H,24,29)/b22-10+
InChIKeyDLNVUICGSDEHER-LSHDLFTRSA-N
XLogP3.05
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135630418
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 6054695
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6891269
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(E)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide
CID 6889641
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(naphthalen-1-ylmethylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 2043514
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cinnamylideneamino)-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 5113482
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136820420
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136815839
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]triazole-4-carboxamide
CID 6368401
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-fluorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 3556469

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide (CID 6879179) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CSc1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is DLNVUICGSDEHER-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H15BrN8O2S/c20-13-8-6-12(7-9-13)10-22-24-19(29)16-15(11-31-14-4-2-1-3-5-14)28(27-23-16)18-17(21)25-30-26-18/h1-10H,11H2,(H2,21,25)(H,24,29)/b22-10+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 499.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 6879179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).