N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide

C14H12Cl2N4OS — CID 18770520

IUPACN-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide
SMILESCC(Cl)(Cl)C(NC(=O)c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C14H12Cl2N4OS/c1-14(15,16)13(17-12(21)11-7-4-8-22-11)20-10-6-3-2-5-9(10)18-19-20/h2-8,13H,1H3,(H,17,21)
InChIKeyCNHUTVNHWMLSOI-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.62
Rot. Bonds4

About N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide

N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide (PubChem CID 18770520) has the molecular formula C14H12Cl2N4OS and a molecular weight of 355.25 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide
PubChem CID18770520
Molecular FormulaC14H12Cl2N4OS
Molecular Weight355.25 g/mol
Exact Mass354.01
IUPAC NameN-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide
SMILESCC(Cl)(Cl)C(NC(=O)c1cccs1)n1nnc2ccccc21
InChIInChI=1S/C14H12Cl2N4OS/c1-14(15,16)13(17-12(21)11-7-4-8-22-11)20-10-6-3-2-5-9(10)18-19-20/h2-8,13H,1H3,(H,17,21)
InChIKeyCNHUTVNHWMLSOI-UHFFFAOYSA-N
XLogP3.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
2-(benzotriazol-1-yl)-2-pyridin-4-yl-1-thiophen-2-ylethanone
CID 3803604
2-(benzotriazol-1-yl)-2-(4-methylphenyl)-1-thiophen-2-ylethanone
CID 3425025
N-[1-(1-butylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 3243597
N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide
CID 18379724
N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 7025686
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide (CID 18770520) is N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide is CC(Cl)(Cl)C(NC(=O)c1cccs1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide?
The InChIKey is CNHUTVNHWMLSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4OS/c1-14(15,16)13(17-12(21)11-7-4-8-22-11)20-10-6-3-2-5-9(10)18-19-20/h2-8,13H,1H3,(H,17,21).
What are the key properties of N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide?
N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide has a molecular weight of 355.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2,2-dichloropropyl]thiophene-2-carboxamide is sourced from PubChem (CID 18770520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).