(3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine

C18H26N4S — CID 124594414

IUPAC(3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCCCn1c(C)nnc1CN1CCSC[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H26N4S/c1-4-9-22-15(3)19-20-18(22)12-21-10-11-23-13-17(21)16-7-5-14(2)6-8-16/h5-8,17H,4,9-13H2,1-3H3/t17-/m1/s1
InChIKeySUYHIMQFEHASJQ-QGZVFWFLSA-N
MW330.50 g/mol
LogP3.60
Rot. Bonds5

About (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine

(3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (PubChem CID 124594414) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
PubChem CID124594414
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCCCn1c(C)nnc1CN1CCSC[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H26N4S/c1-4-9-22-15(3)19-20-18(22)12-21-10-11-23-13-17(21)16-7-5-14(2)6-8-16/h5-8,17H,4,9-13H2,1-3H3/t17-/m1/s1
InChIKeySUYHIMQFEHASJQ-QGZVFWFLSA-N
XLogP3.60
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The IUPAC name of (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (CID 124594414) is (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The canonical SMILES for (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is CCCn1c(C)nnc1CN1CCSC[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The InChIKey is SUYHIMQFEHASJQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N4S/c1-4-9-22-15(3)19-20-18(22)12-21-10-11-23-13-17(21)16-7-5-14(2)6-8-16/h5-8,17H,4,9-13H2,1-3H3/t17-/m1/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
(3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine has a molecular weight of 330.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-4-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is sourced from PubChem (CID 124594414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).