4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine

C14H15N5OS — CID 155915225

IUPAC4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESCc1nc2cc(-c3nc(N4CCOCC4)n[nH]3)ccc2s1
InChIInChI=1S/C14H15N5OS/c1-9-15-11-8-10(2-3-12(11)21-9)13-16-14(18-17-13)19-4-6-20-7-5-19/h2-3,8H,4-7H2,1H3,(H,16,17,18)
InChIKeyPFMDSCGCBZEPND-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.23
Rot. Bonds2

About 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine

4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine (PubChem CID 155915225) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine
PubChem CID155915225
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESCc1nc2cc(-c3nc(N4CCOCC4)n[nH]3)ccc2s1
InChIInChI=1S/C14H15N5OS/c1-9-15-11-8-10(2-3-12(11)21-9)13-16-14(18-17-13)19-4-6-20-7-5-19/h2-3,8H,4-7H2,1H3,(H,16,17,18)
InChIKeyPFMDSCGCBZEPND-UHFFFAOYSA-N
XLogP2.23
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-butylphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 157016401
4-[5-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 157015654
4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 162629868
5-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydro-2H-1,4-oxazine
CID 170741854
5-(2,3-dihydro-1-benzofuran-6-yl)-2-methyl-1,3-benzothiazole
CID 155911185
4-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 162638224
4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine
CID 10037615
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
2-methyl-5-(1-methylpyrazol-3-yl)-1,3-benzothiazole
CID 155914940
5-(3,5-dichlorophenyl)-2-methyl-1,3-benzothiazole
CID 143753373
2-methyl-5-pyridin-3-yl-1,3-benzothiazole
CID 24879647
5-(2-methyl-1,3-benzothiazol-5-yl)pyridin-2-amine
CID 155505909

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine (CID 155915225) is 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine is Cc1nc2cc(-c3nc(N4CCOCC4)n[nH]3)ccc2s1.
What is the InChIKey of 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine?
The InChIKey is PFMDSCGCBZEPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9-15-11-8-10(2-3-12(11)21-9)13-16-14(18-17-13)19-4-6-20-7-5-19/h2-3,8H,4-7H2,1H3,(H,16,17,18).
What are the key properties of 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine?
4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine has a molecular weight of 301.38 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 155915225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).