N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide

C17H12N6O3S — CID 155559888

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N6O3S/c24-16(19-17-18-13-3-1-2-4-15(13)27-17)10-22-9-14(20-21-22)11-5-7-12(8-6-11)23(25)26/h1-9H,10H2,(H,18,19,24)
InChIKeyYHBYWTUZSAKMEY-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.10
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide (PubChem CID 155559888) has the molecular formula C17H12N6O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
PubChem CID155559888
Molecular FormulaC17H12N6O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H12N6O3S/c24-16(19-17-18-13-3-1-2-4-15(13)27-17)10-22-9-14(20-21-22)11-5-7-12(8-6-11)23(25)26/h1-9H,10H2,(H,18,19,24)
InChIKeyYHBYWTUZSAKMEY-UHFFFAOYSA-N
XLogP3.10
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.10
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide (CID 155559888) is N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide is O=C(Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The InChIKey is YHBYWTUZSAKMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S/c24-16(19-17-18-13-3-1-2-4-15(13)27-17)10-22-9-14(20-21-22)11-5-7-12(8-6-11)23(25)26/h1-9H,10H2,(H,18,19,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide has a molecular weight of 380.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide is sourced from PubChem (CID 155559888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).