2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C22H25FN4O3S — CID 2813135

IUPAC2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NC(C)C)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H25FN4O3S/c1-14(2)24-21(28)13-31-22-26-25-20(27(22)17-8-6-16(23)7-9-17)12-15-5-10-18(29-3)19(11-15)30-4/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyUMTFZFWVNJNZSZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.63
Rot. Bonds9

About 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2813135) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID2813135
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)NC(C)C)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H25FN4O3S/c1-14(2)24-21(28)13-31-22-26-25-20(27(22)17-8-6-16(23)7-9-17)12-15-5-10-18(29-3)19(11-15)30-4/h5-11,14H,12-13H2,1-4H3,(H,24,28)
InChIKeyUMTFZFWVNJNZSZ-UHFFFAOYSA-N
XLogP3.63
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 2813135) is 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is COc1ccc(Cc2nnc(SCC(=O)NC(C)C)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is UMTFZFWVNJNZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14(2)24-21(28)13-31-22-26-25-20(27(22)17-8-6-16(23)7-9-17)12-15-5-10-18(29-3)19(11-15)30-4/h5-11,14H,12-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 444.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2813135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).