1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone

C14H13N5OS — CID 131702861

IUPAC1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CC(Cn2cncn2)C1
InChIInChI=1S/C14H13N5OS/c20-14(13-17-11-3-1-2-4-12(11)21-13)18-5-10(6-18)7-19-9-15-8-16-19/h1-4,8-10H,5-7H2
InChIKeyCYUPKEKWZMLLAH-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.66
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone

1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone (PubChem CID 131702861) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone
PubChem CID131702861
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone
SMILESO=C(c1nc2ccccc2s1)N1CC(Cn2cncn2)C1
InChIInChI=1S/C14H13N5OS/c20-14(13-17-11-3-1-2-4-12(11)21-13)18-5-10(6-18)7-19-9-15-8-16-19/h1-4,8-10H,5-7H2
InChIKeyCYUPKEKWZMLLAH-UHFFFAOYSA-N
XLogP1.66
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
2-[[1-(1,3-benzothiazole-2-carbonyl)azetidin-3-yl]methyl]-6-cyclopropylpyridazin-3-one
CID 126927229
1,3-benzothiazol-2-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121146043
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944715
1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
CID 144766374
N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210339
1,3-benzothiazol-2-yl-[3-(1-methylimidazol-2-yl)sulfonylazetidin-1-yl]methanone
CID 91814547
(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978871
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 100816308
2-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126862679
1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 91818932

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone (CID 131702861) is 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone is O=C(c1nc2ccccc2s1)N1CC(Cn2cncn2)C1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone?
The InChIKey is CYUPKEKWZMLLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c20-14(13-17-11-3-1-2-4-12(11)21-13)18-5-10(6-18)7-19-9-15-8-16-19/h1-4,8-10H,5-7H2.
What are the key properties of 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone has a molecular weight of 299.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[3-(1,2,4-triazol-1-ylmethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 131702861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).