3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole

C14H16ClN3O2S — CID 7690448

IUPAC3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SC[C@H]2CCOCO2)nnc1-c1ccccc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-18-13(11-4-2-3-5-12(11)15)16-17-14(18)21-8-10-6-7-19-9-20-10/h2-5,10H,6-9H2,1H3/t10-/m1/s1
InChIKeyPTOKNGNUIXTONX-SNVBAGLBSA-N
MW325.82 g/mol
LogP2.99
Rot. Bonds4

About 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole

3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 7690448) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID7690448
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SC[C@H]2CCOCO2)nnc1-c1ccccc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-18-13(11-4-2-3-5-12(11)15)16-17-14(18)21-8-10-6-7-19-9-20-10/h2-5,10H,6-9H2,1H3/t10-/m1/s1
InChIKeyPTOKNGNUIXTONX-SNVBAGLBSA-N
XLogP2.99
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

4-[5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 7895131
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528
(2S)-4-[(2-chlorophenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 8523033
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
CID 75412675
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78865908
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyclopropylethyl)acetamide
CID 55402196

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole (CID 7690448) is 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SC[C@H]2CCOCO2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is PTOKNGNUIXTONX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-18-13(11-4-2-3-5-12(11)15)16-17-14(18)21-8-10-6-7-19-9-20-10/h2-5,10H,6-9H2,1H3/t10-/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 325.82 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 7690448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).