propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C21H22N4O4S — CID 1045661

IUPACpropan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccoc1
InChIInChI=1S/C21H22N4O4S/c1-4-10-25-19(16-9-11-28-12-16)23-24-21(25)30-13-18(26)22-17-7-5-15(6-8-17)20(27)29-14(2)3/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,22,26)
InChIKeyBQJGCBSMDAIWAP-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.02
Rot. Bonds9

About propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1045661) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1045661
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Namepropan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccoc1
InChIInChI=1S/C21H22N4O4S/c1-4-10-25-19(16-9-11-28-12-16)23-24-21(25)30-13-18(26)22-17-7-5-15(6-8-17)20(27)29-14(2)3/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,22,26)
InChIKeyBQJGCBSMDAIWAP-UHFFFAOYSA-N
XLogP4.02
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
ethyl 4-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19729521
ethyl 4-[[2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19718794
N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2398672
N-(4-butan-2-ylphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018968
propan-2-yl 3-[[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1253898
N-(4-methylphenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733097
4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27339380
2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19733106
ethyl 4-[[2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2207204
2-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17307655

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1045661) is propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccoc1.
What is the InChIKey of propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BQJGCBSMDAIWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-4-10-25-19(16-9-11-28-12-16)23-24-21(25)30-13-18(26)22-17-7-5-15(6-8-17)20(27)29-14(2)3/h4-9,11-12,14H,1,10,13H2,2-3H3,(H,22,26).
What are the key properties of propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 426.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[[5-(furan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1045661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).