5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

C11H12ClN3OS — CID 901215

IUPAC5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCOc1ccc(Cl)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H12ClN3OS/c1-2-16-10-4-3-9(12)5-8(10)6-17-11-13-7-14-15-11/h3-5,7H,2,6H2,1H3,(H,13,14,15)
InChIKeyBIPZSUYDPTWOKD-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.15
Rot. Bonds5

About 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 901215) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID901215
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCOc1ccc(Cl)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H12ClN3OS/c1-2-16-10-4-3-9(12)5-8(10)6-17-11-13-7-14-15-11/h3-5,7H,2,6H2,1H3,(H,13,14,15)
InChIKeyBIPZSUYDPTWOKD-UHFFFAOYSA-N
XLogP3.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 901214
5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
CID 720484
3-{[2-(4-Chlorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazole
CID 1815834
3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
3-[(5-chloro-2-methoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 662295
5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 720487
3-[(4-propoxybenzyl)thio]-4H-1,2,4-triazole
CID 1958182
3-[(2-butoxy-5-chlorobenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 2214281
3-[(2-butoxy-5-chlorobenzyl)thio]-4H-1,2,4-triazol-4-amine
CID 2214667
3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 662856
3-[(5-chloro-2-ethoxybenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 901216
3-(4-Pentyloxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 1932147

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 901215) is 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is CCOc1ccc(Cl)cc1CSc1ncn[nH]1.
What is the InChIKey of 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is BIPZSUYDPTWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-2-16-10-4-3-9(12)5-8(10)6-17-11-13-7-14-15-11/h3-5,7H,2,6H2,1H3,(H,13,14,15).
What are the key properties of 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 269.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 901215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).