2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C20H22FN5O2S — CID 5308822

IUPAC2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCn1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2S/c1-24-8-2-3-17(24)13-18-22-23-20(26(18)16-6-4-15(21)5-7-16)29-14-19(27)25-9-11-28-12-10-25/h2-8H,9-14H2,1H3
InChIKeyIINOLHNNCITGNB-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.29
Rot. Bonds6

About 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 5308822) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID5308822
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCn1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN5O2S/c1-24-8-2-3-17(24)13-18-22-23-20(26(18)16-6-4-15(21)5-7-16)29-14-19(27)25-9-11-28-12-10-25/h2-8H,9-14H2,1H3
InChIKeyIINOLHNNCITGNB-UHFFFAOYSA-N
XLogP2.29
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 5308822) is 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cn1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is IINOLHNNCITGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-24-8-2-3-17(24)13-18-22-23-20(26(18)16-6-4-15(21)5-7-16)29-14-19(27)25-9-11-28-12-10-25/h2-8H,9-14H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 415.49 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 5308822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).