ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine

C17H16N6O2S — CID 145146563

IUPACethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESCC.O=[N+]([O-])c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C15H10N6O2S.C2H6/c22-21(23)12-3-1-2-9(7-12)14-19-20-15(24-14)17-11-4-5-13-10(6-11)8-16-18-13;1-2/h1-8H,(H,16,18)(H,17,20);1-2H3
InChIKeyIMDLRGLJZDXXBO-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.76
Rot. Bonds4

About ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine

ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 145146563) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Nameethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID145146563
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Nameethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESCC.O=[N+]([O-])c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C15H10N6O2S.C2H6/c22-21(23)12-3-1-2-9(7-12)14-19-20-15(24-14)17-11-4-5-13-10(6-11)8-16-18-13;1-2/h1-8H,(H,16,18)(H,17,20);1-2H3
InChIKeyIMDLRGLJZDXXBO-UHFFFAOYSA-N
XLogP4.76
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[3,4-difluoro-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 122522624
3-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 122507399
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide
CID 122507411
N-(1H-Indazol-5-yl)-5-[3-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-amine
CID 122507502
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 122522834
2-hydroxy-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
CID 122522835
N-[3-[5-[(4-ethyl-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 134399035
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylpyrrolidine-1-carboxamide
CID 134399043
2-amino-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
CID 122507392
N-(1H-indazol-5-yl)-5-piperazin-2-yl-1,3,4-thiadiazol-2-amine
CID 122507454
N-(1H-indazol-5-yl)-5-piperazin-1-yl-1,3,4-thiadiazol-2-amine
CID 122507455
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
CID 122507464

Frequently Asked Questions

What is the IUPAC name of ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine (CID 145146563) is ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine is CC.O=[N+]([O-])c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.
What is the InChIKey of ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IMDLRGLJZDXXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O2S.C2H6/c22-21(23)12-3-1-2-9(7-12)14-19-20-15(24-14)17-11-4-5-13-10(6-11)8-16-18-13;1-2/h1-8H,(H,16,18)(H,17,20);1-2H3.
What are the key properties of ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine?
ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 368.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1H-indazol-5-yl)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 145146563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).