2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide

C19H20N4OS2 — CID 51234476

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C19H20N4OS2/c1-3-11-20-18(24)14(2)26-19-22-21-17(16-10-7-12-25-16)23(19)13-15-8-5-4-6-9-15/h3-10,12,14H,1,11,13H2,2H3,(H,20,24)
InChIKeyXHIHWKLMPDDBMU-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.84
Rot. Bonds8

About 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 51234476) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
PubChem CID51234476
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C19H20N4OS2/c1-3-11-20-18(24)14(2)26-19-22-21-17(16-10-7-12-25-16)23(19)13-15-8-5-4-6-9-15/h3-10,12,14H,1,11,13H2,2H3,(H,20,24)
InChIKeyXHIHWKLMPDDBMU-UHFFFAOYSA-N
XLogP3.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18076072
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 47119531
(2R)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 2103428
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910
N-(3-acetylphenyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42884961
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739794
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189
(2R)-N-benzyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878822
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 4857354
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 43014682
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 47145785

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide (CID 51234476) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nnc(-c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is XHIHWKLMPDDBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-3-11-20-18(24)14(2)26-19-22-21-17(16-10-7-12-25-16)23(19)13-15-8-5-4-6-9-15/h3-10,12,14H,1,11,13H2,2H3,(H,20,24).
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 384.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 51234476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).