2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide

C21H22N4O2S — CID 7207320

IUPAC2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1C
InChIInChI=1S/C21H22N4O2S/c1-4-12-24(13-5-2)19(26)15-28-21-23-22-20(18-11-8-14-27-18)25(21)17-10-7-6-9-16(17)3/h4-11,14H,1-2,12-13,15H2,3H3
InChIKeyGHLZCEZCXFVALK-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.13
Rot. Bonds9

About 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide

2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (PubChem CID 7207320) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
PubChem CID7207320
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1C
InChIInChI=1S/C21H22N4O2S/c1-4-12-24(13-5-2)19(26)15-28-21-23-22-20(18-11-8-14-27-18)25(21)17-10-7-6-9-16(17)3/h4-11,14H,1-2,12-13,15H2,3H3
InChIKeyGHLZCEZCXFVALK-UHFFFAOYSA-N
XLogP4.13
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23831164
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
CID 42731011
ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207549
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 55319477
N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568091
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 16532754
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 42731014
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
N-benzyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7816845
1-[4-[2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3573886
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42734456
N-butan-2-yl-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23802398

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (CID 7207320) is 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1C.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is GHLZCEZCXFVALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-12-24(13-5-2)19(26)15-28-21-23-22-20(18-11-8-14-27-18)25(21)17-10-7-6-9-16(17)3/h4-11,14H,1-2,12-13,15H2,3H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 394.50 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 7207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).