1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole

C16H17N7O2S — CID 117055082

IUPAC1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC(n2cc(Cn3nccn3)nn2)C1
InChIInChI=1S/C16H17N7O2S/c24-26(25,9-6-14-4-2-1-3-5-14)21-12-16(13-21)22-10-15(19-20-22)11-23-17-7-8-18-23/h1-10,16H,11-13H2/b9-6+
InChIKeySUGOFZKBHGVQBK-RMKNXTFCSA-N
MW371.43 g/mol
LogP0.78
Rot. Bonds6

About 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole

1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole (PubChem CID 117055082) has the molecular formula C16H17N7O2S and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole.

Molecular Properties

Compound Name1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole
PubChem CID117055082
Molecular FormulaC16H17N7O2S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC(n2cc(Cn3nccn3)nn2)C1
InChIInChI=1S/C16H17N7O2S/c24-26(25,9-6-14-4-2-1-3-5-14)21-12-16(13-21)22-10-15(19-20-22)11-23-17-7-8-18-23/h1-10,16H,11-13H2/b9-6+
InChIKeySUGOFZKBHGVQBK-RMKNXTFCSA-N
XLogP0.78
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178824
(E)-3-(furan-2-yl)-1-[3-[4-(triazol-2-ylmethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055074
4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide
CID 25177318
2-[1-(2-phenylethenylsulfonyl)azetidin-3-yl]acetic acid
CID 77049989
6-[[1-[1-(2-phenylethenylsulfonyl)piperidin-4-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
CID 68766719
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
[1-(1-methylsulfonylazetidin-3-yl)triazol-4-yl]methanamine
CID 121208761
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]azepane
CID 86900562
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055065
4-(phenoxymethyl)-1-[1-(4-pyrazol-1-ylphenyl)sulfonylazetidin-3-yl]triazole
CID 91629975
1-[1-(2-bromophenyl)sulfonylazetidin-3-yl]-4-(phenoxymethyl)triazole
CID 91629969
[4-[(E)-2-phenylethenyl]sulfonylmorpholin-2-yl]methanamine
CID 114398466

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole?
The IUPAC name of 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole (CID 117055082) is 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole.
What is the SMILES notation for 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole?
The canonical SMILES for 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole is O=S(=O)(/C=C/c1ccccc1)N1CC(n2cc(Cn3nccn3)nn2)C1.
What is the InChIKey of 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole?
The InChIKey is SUGOFZKBHGVQBK-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H17N7O2S/c24-26(25,9-6-14-4-2-1-3-5-14)21-12-16(13-21)22-10-15(19-20-22)11-23-17-7-8-18-23/h1-10,16H,11-13H2/b9-6+.
What are the key properties of 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole?
1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole has a molecular weight of 371.43 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]-4-(triazol-2-ylmethyl)triazole is sourced from PubChem (CID 117055082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).