2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C20H22FN5O3S — CID 1154963

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)N1CCOCC1
InChIInChI=1S/C20H22FN5O3S/c21-15-3-5-16(6-4-15)22-12-18-23-24-20(26(18)13-17-2-1-9-29-17)30-14-19(27)25-7-10-28-11-8-25/h1-6,9,22H,7-8,10-14H2
InChIKeyFBBHLJOKGJCDMY-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.62
Rot. Bonds8

About 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1154963) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1154963
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)N1CCOCC1
InChIInChI=1S/C20H22FN5O3S/c21-15-3-5-16(6-4-15)22-12-18-23-24-20(26(18)13-17-2-1-9-29-17)30-14-19(27)25-7-10-28-11-8-25/h1-6,9,22H,7-8,10-14H2
InChIKeyFBBHLJOKGJCDMY-UHFFFAOYSA-N
XLogP2.62
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1154963) is 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)N1CCOCC1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is FBBHLJOKGJCDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c21-15-3-5-16(6-4-15)22-12-18-23-24-20(26(18)13-17-2-1-9-29-17)30-14-19(27)25-7-10-28-11-8-25/h1-6,9,22H,7-8,10-14H2.
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 431.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1154963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).