4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole

C14H16ClN3O3S — CID 71863231

IUPAC4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole
SMILESO=S(=O)(CC1CCCCO1)c1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O3S/c15-11-4-3-5-12(8-11)18-10-16-17-14(18)22(19,20)9-13-6-1-2-7-21-13/h3-5,8,10,13H,1-2,6-7,9H2
InChIKeyRXYSNIOWWYNXHH-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.26
Rot. Bonds4

About 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole

4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole (PubChem CID 71863231) has the molecular formula C14H16ClN3O3S and a molecular weight of 341.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole
PubChem CID71863231
Molecular FormulaC14H16ClN3O3S
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole
SMILESO=S(=O)(CC1CCCCO1)c1nncn1-c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O3S/c15-11-4-3-5-12(8-11)18-10-16-17-14(18)22(19,20)9-13-6-1-2-7-21-13/h3-5,8,10,13H,1-2,6-7,9H2
InChIKeyRXYSNIOWWYNXHH-UHFFFAOYSA-N
XLogP2.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole?
The IUPAC name of 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole (CID 71863231) is 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole is O=S(=O)(CC1CCCCO1)c1nncn1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole?
The InChIKey is RXYSNIOWWYNXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3S/c15-11-4-3-5-12(8-11)18-10-16-17-14(18)22(19,20)9-13-6-1-2-7-21-13/h3-5,8,10,13H,1-2,6-7,9H2.
What are the key properties of 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole?
4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole has a molecular weight of 341.82 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(oxan-2-ylmethylsulfonyl)-1,2,4-triazole is sourced from PubChem (CID 71863231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).