4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide

C20H24N4O2S — CID 42731011

IUPAC4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
SMILESCCCNC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1C
InChIInChI=1S/C20H24N4O2S/c1-3-12-21-18(25)11-7-14-27-20-23-22-19(17-10-6-13-26-17)24(20)16-9-5-4-8-15(16)2/h4-6,8-10,13H,3,7,11-12,14H2,1-2H3,(H,21,25)
InChIKeyJKUBVHKWSOLBJV-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.23
Rot. Bonds9

About 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide

4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide (PubChem CID 42731011) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
PubChem CID42731011
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide
SMILESCCCNC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1C
InChIInChI=1S/C20H24N4O2S/c1-3-12-21-18(25)11-7-14-27-20-23-22-19(17-10-6-13-26-17)24(20)16-9-5-4-8-15(16)2/h4-6,8-10,13H,3,7,11-12,14H2,1-2H3,(H,21,25)
InChIKeyJKUBVHKWSOLBJV-UHFFFAOYSA-N
XLogP4.23
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide with MolForge

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Related Compounds

4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 42731014
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 5112238
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 3427452
1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42731679
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42734456
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4031171
2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 7207320
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
CID 5042640
N-tert-butyl-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730981
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696238
ethyl (2R)-2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207549

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide?
The IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide (CID 42731011) is 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide is CCCNC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1C.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide?
The InChIKey is JKUBVHKWSOLBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-12-21-18(25)11-7-14-27-20-23-22-19(17-10-6-13-26-17)24(20)16-9-5-4-8-15(16)2/h4-6,8-10,13H,3,7,11-12,14H2,1-2H3,(H,21,25).
What are the key properties of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide?
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide has a molecular weight of 384.51 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylbutanamide is sourced from PubChem (CID 42731011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).