(2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone

C18H17N5OS — CID 91624921

IUPAC(2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
SMILESCSc1ncccc1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C18H17N5OS/c1-25-17-15(8-5-9-19-17)18(24)22-10-14(11-22)23-12-16(20-21-23)13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3
InChIKeyQKVSQIMNCQPTTD-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.76
Rot. Bonds4

About (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone

(2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone (PubChem CID 91624921) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
PubChem CID91624921
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name(2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
SMILESCSc1ncccc1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C18H17N5OS/c1-25-17-15(8-5-9-19-17)18(24)22-10-14(11-22)23-12-16(20-21-23)13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3
InChIKeyQKVSQIMNCQPTTD-UHFFFAOYSA-N
XLogP2.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone (CID 91624921) is (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone is CSc1ncccc1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is QKVSQIMNCQPTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-25-17-15(8-5-9-19-17)18(24)22-10-14(11-22)23-12-16(20-21-23)13-6-3-2-4-7-13/h2-9,12,14H,10-11H2,1H3.
What are the key properties of (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone?
(2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 351.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-3-pyridinyl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 91624921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).