(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine

C16H21ClN4OS — CID 9373218

IUPAC(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
SMILESCc1nnc(SC[C@H]2CN(Cc3ccccc3Cl)CCO2)n1C
InChIInChI=1S/C16H21ClN4OS/c1-12-18-19-16(20(12)2)23-11-14-10-21(7-8-22-14)9-13-5-3-4-6-15(13)17/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyLDXNDRBDIMXDQF-CQSZACIVSA-N
MW352.89 g/mol
LogP2.77
Rot. Bonds5

About (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine

(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine (PubChem CID 9373218) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine.

Molecular Properties

Compound Name(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
PubChem CID9373218
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
SMILESCc1nnc(SC[C@H]2CN(Cc3ccccc3Cl)CCO2)n1C
InChIInChI=1S/C16H21ClN4OS/c1-12-18-19-16(20(12)2)23-11-14-10-21(7-8-22-14)9-13-5-3-4-6-15(13)17/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyLDXNDRBDIMXDQF-CQSZACIVSA-N
XLogP2.77
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The IUPAC name of (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine (CID 9373218) is (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine.
What is the SMILES notation for (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The canonical SMILES for (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine is Cc1nnc(SC[C@H]2CN(Cc3ccccc3Cl)CCO2)n1C.
What is the InChIKey of (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The InChIKey is LDXNDRBDIMXDQF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-12-18-19-16(20(12)2)23-11-14-10-21(7-8-22-14)9-13-5-3-4-6-15(13)17/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
(2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine has a molecular weight of 352.89 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine is sourced from PubChem (CID 9373218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).