1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide

C13H14N8O2S — CID 2001700

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NN=Cc2ccsc2)nnn1-c1nonc1N
InChIInChI=1S/C13H14N8O2S/c1-7(2)10-9(13(22)17-15-5-8-3-4-24-6-8)16-20-21(10)12-11(14)18-23-19-12/h3-7H,1-2H3,(H2,14,18)(H,17,22)
InChIKeySZYYDRFAVALAFO-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.18
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide (PubChem CID 2001700) has the molecular formula C13H14N8O2S and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide
PubChem CID2001700
Molecular FormulaC13H14N8O2S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NN=Cc2ccsc2)nnn1-c1nonc1N
InChIInChI=1S/C13H14N8O2S/c1-7(2)10-9(13(22)17-15-5-8-3-4-24-6-8)16-20-21(10)12-11(14)18-23-19-12/h3-7H,1-2H3,(H2,14,18)(H,17,22)
InChIKeySZYYDRFAVALAFO-UHFFFAOYSA-N
XLogP1.18
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.18
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)-5-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 2006695
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
CID 6889752
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6881562
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6147551
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-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6889245
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 6889784
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-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylpropylideneamino)-5-propan-2-yltriazole-4-carboxamide
CID 3792835
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 5198507

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide (CID 2001700) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide is CC(C)c1c(C(=O)NN=Cc2ccsc2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide?
The InChIKey is SZYYDRFAVALAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O2S/c1-7(2)10-9(13(22)17-15-5-8-3-4-24-6-8)16-20-21(10)12-11(14)18-23-19-12/h3-7H,1-2H3,(H2,14,18)(H,17,22).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 1.18, 5 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)-5-propan-2-yl-N-(thiophen-3-ylmethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 2001700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).