5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole

C15H18ClN3O3S — CID 7878935

IUPAC5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1cc(OCc2nc(SC[C@@H]3CCOCO3)n[nH]2)ccc1Cl
InChIInChI=1S/C15H18ClN3O3S/c1-10-6-11(2-3-13(10)16)21-7-14-17-15(19-18-14)23-8-12-4-5-20-9-22-12/h2-3,6,12H,4-5,7-9H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyKYQKEXBPYYMJCT-LBPRGKRZSA-N
MW355.85 g/mol
LogP3.20
Rot. Bonds6

About 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole

5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 7878935) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID7878935
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1cc(OCc2nc(SC[C@@H]3CCOCO3)n[nH]2)ccc1Cl
InChIInChI=1S/C15H18ClN3O3S/c1-10-6-11(2-3-13(10)16)21-7-14-17-15(19-18-14)23-8-12-4-5-20-9-22-12/h2-3,6,12H,4-5,7-9H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyKYQKEXBPYYMJCT-LBPRGKRZSA-N
XLogP3.20
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2082365
tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7878906
3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7878890
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 7878877
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3548788
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2648949
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2648946
N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979500
N-benzyl-N-tert-butyl-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2404453
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 2115460
ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 7878939

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole (CID 7878935) is 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole is Cc1cc(OCc2nc(SC[C@@H]3CCOCO3)n[nH]2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is KYQKEXBPYYMJCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-10-6-11(2-3-13(10)16)21-7-14-17-15(19-18-14)23-8-12-4-5-20-9-22-12/h2-3,6,12H,4-5,7-9H2,1H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 355.85 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenoxy)methyl]-3-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 7878935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).