N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide

C10H10N6O3S — CID 6022354

IUPACN-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccs1
InChIInChI=1S/C10H10N6O3S/c1-7(5-15-6-11-10(14-15)16(18)19)12-13-9(17)8-3-2-4-20-8/h2-4,6H,5H2,1H3,(H,13,17)/b12-7+
InChIKeyVRDXARCJEGBELG-KPKJPENVSA-N
MW294.30 g/mol
LogP1.05
Rot. Bonds5

About N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide

N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide (PubChem CID 6022354) has the molecular formula C10H10N6O3S and a molecular weight of 294.30 g/mol. Its IUPAC name is N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
PubChem CID6022354
Molecular FormulaC10H10N6O3S
Molecular Weight294.30 g/mol
Exact Mass294.05
IUPAC NameN-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccs1
InChIInChI=1S/C10H10N6O3S/c1-7(5-15-6-11-10(14-15)16(18)19)12-13-9(17)8-3-2-4-20-8/h2-4,6H,5H2,1H3,(H,13,17)/b12-7+
InChIKeyVRDXARCJEGBELG-KPKJPENVSA-N
XLogP1.05
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 5091388
2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 1219191
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5396965
2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 3278643
N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
CID 3108534
N-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]phenyl]acetamide
CID 9419984
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361
N-[(Z)-3,3-dimethylbutan-2-ylideneamino]thiophene-2-carboxamide
CID 5391936

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide (CID 6022354) is N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccs1.
What is the InChIKey of N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
The InChIKey is VRDXARCJEGBELG-KPKJPENVSA-N. The full InChI is InChI=1S/C10H10N6O3S/c1-7(5-15-6-11-10(14-15)16(18)19)12-13-9(17)8-3-2-4-20-8/h2-4,6H,5H2,1H3,(H,13,17)/b12-7+.
What are the key properties of N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide has a molecular weight of 294.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6022354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).