(3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine

C15H18BrClN4O — CID 95761393

IUPAC(3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine
SMILESCc1nc(-c2ccc(Br)cc2Cl)nn1CN1CCOC[C@@H]1C
InChIInChI=1S/C15H18BrClN4O/c1-10-8-22-6-5-20(10)9-21-11(2)18-15(19-21)13-4-3-12(16)7-14(13)17/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyBBHHSMKQWQLTJK-JTQLQIEISA-N
MW385.69 g/mol
LogP3.35
Rot. Bonds3

About (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine

(3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine (PubChem CID 95761393) has the molecular formula C15H18BrClN4O and a molecular weight of 385.69 g/mol. Its IUPAC name is (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine
PubChem CID95761393
Molecular FormulaC15H18BrClN4O
Molecular Weight385.69 g/mol
Exact Mass384.04
IUPAC Name(3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine
SMILESCc1nc(-c2ccc(Br)cc2Cl)nn1CN1CCOC[C@@H]1C
InChIInChI=1S/C15H18BrClN4O/c1-10-8-22-6-5-20(10)9-21-11(2)18-15(19-21)13-4-3-12(16)7-14(13)17/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-/m0/s1
InChIKeyBBHHSMKQWQLTJK-JTQLQIEISA-N
XLogP3.35
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine (CID 95761393) is (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine is Cc1nc(-c2ccc(Br)cc2Cl)nn1CN1CCOC[C@@H]1C.
What is the InChIKey of (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
The InChIKey is BBHHSMKQWQLTJK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18BrClN4O/c1-10-8-22-6-5-20(10)9-21-11(2)18-15(19-21)13-4-3-12(16)7-14(13)17/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine?
(3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine has a molecular weight of 385.69 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[3-(4-bromo-2-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]methyl]-3-methylmorpholine is sourced from PubChem (CID 95761393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).