3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol

C15H18ClN3O3S — CID 11405581

IUPAC3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCCn1c(CCCO)nnc1SCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H18ClN3O3S/c1-2-19-14(4-3-5-20)17-18-15(19)23-8-10-6-12-13(7-11(10)16)22-9-21-12/h6-7,20H,2-5,8-9H2,1H3
InChIKeyHMCIWMFYUATCTC-UHFFFAOYSA-N
MW355.85 g/mol
LogP2.90
Rot. Bonds7

About 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol

3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 11405581) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID11405581
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol
SMILESCCn1c(CCCO)nnc1SCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H18ClN3O3S/c1-2-19-14(4-3-5-20)17-18-15(19)23-8-10-6-12-13(7-11(10)16)22-9-21-12/h6-7,20H,2-5,8-9H2,1H3
InChIKeyHMCIWMFYUATCTC-UHFFFAOYSA-N
XLogP2.90
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole
CID 58639226
4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 70744570
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
CID 5126743
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
2-(1,3-benzodioxol-5-yl)-4-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305269
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17383765
2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305623
8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 1348125

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol (CID 11405581) is 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol is CCn1c(CCCO)nnc1SCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is HMCIWMFYUATCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-2-19-14(4-3-5-20)17-18-15(19)23-8-10-6-12-13(7-11(10)16)22-9-21-12/h6-7,20H,2-5,8-9H2,1H3.
What are the key properties of 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol?
3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 355.85 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 11405581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).