2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide

C19H24N4OS — CID 90666543

IUPAC2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1cc(Cc2csc3ccccc23)nn1
InChIInChI=1S/C19H24N4OS/c1-2-3-4-7-10-20-19(24)13-23-12-16(21-22-23)11-15-14-25-18-9-6-5-8-17(15)18/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H,20,24)
InChIKeyQFJYZBCRJACCQD-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.78
Rot. Bonds9

About 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide

2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide (PubChem CID 90666543) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide
PubChem CID90666543
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1cc(Cc2csc3ccccc23)nn1
InChIInChI=1S/C19H24N4OS/c1-2-3-4-7-10-20-19(24)13-23-12-16(21-22-23)11-15-14-25-18-9-6-5-8-17(15)18/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H,20,24)
InChIKeyQFJYZBCRJACCQD-UHFFFAOYSA-N
XLogP3.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[[2-(4-phenyltriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]propanamide
CID 56592962
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
CID 90666387
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide
CID 90666388
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide
CID 90666539
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide
CID 90666540
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide
CID 90666541
2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-phenylacetamide
CID 90666542
ferrous; (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxo-ethyl)-20-(benzothiophen-3-ylmethyl)-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-3-[(1S)-1-methylpropyl]-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide; cyclopenta-1,3-diene
CID 134816558
N-[3-[1-(1-benzothiophen-3-yl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 177379090
N-[3-[1-(1-benzothiophen-2-ylmethyl)triazol-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 177379091
N-({1-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea
CID 31075508
ALP-POS-c0c213c9-5
CID 156907164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide (CID 90666543) is 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide is CCCCCCNC(=O)Cn1cc(Cc2csc3ccccc23)nn1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide?
The InChIKey is QFJYZBCRJACCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-2-3-4-7-10-20-19(24)13-23-12-16(21-22-23)11-15-14-25-18-9-6-5-8-17(15)18/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H,20,24).
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide?
2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide has a molecular weight of 356.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-hexylacetamide is sourced from PubChem (CID 90666543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).