N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide

C14H14N4OS — CID 64519148

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1cc2ccccc2s1
InChIInChI=1S/C14H14N4OS/c19-14(15-7-3-6-13-16-9-17-18-13)12-8-10-4-1-2-5-11(10)20-12/h1-2,4-5,8-9H,3,6-7H2,(H,15,19)(H,16,17,18)
InChIKeyHITUQZZGHVIDSH-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.38
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 64519148) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID64519148
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1cc2ccccc2s1
InChIInChI=1S/C14H14N4OS/c19-14(15-7-3-6-13-16-9-17-18-13)12-8-10-4-1-2-5-11(10)20-12/h1-2,4-5,8-9H,3,6-7H2,(H,15,19)(H,16,17,18)
InChIKeyHITUQZZGHVIDSH-UHFFFAOYSA-N
XLogP2.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-thieno[3,2-d]pyrazole-5-carboxamide
CID 138048160
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-6-carboxamide
CID 64548430
6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64546919
N-(3-azidopropyl)-1-benzothiophene-2-carboxamide
CID 61406843
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64548665

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide (CID 64519148) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide is O=C(NCCCc1ncn[nH]1)c1cc2ccccc2s1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HITUQZZGHVIDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c19-14(15-7-3-6-13-16-9-17-18-13)12-8-10-4-1-2-5-11(10)20-12/h1-2,4-5,8-9H,3,6-7H2,(H,15,19)(H,16,17,18).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 64519148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).