3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

C12H14ClN3S — CID 30685662

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C12H14ClN3S/c1-2-4-11-14-12(16-15-11)17-8-9-5-3-6-10(13)7-9/h3,5-7H,2,4,8H2,1H3,(H,14,15,16)
InChIKeyKKKGTNIWDNICJL-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.70
Rot. Bonds5

About 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 30685662) has the molecular formula C12H14ClN3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID30685662
Molecular FormulaC12H14ClN3S
Molecular Weight267.78 g/mol
Exact Mass267.06
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C12H14ClN3S/c1-2-4-11-14-12(16-15-11)17-8-9-5-3-6-10(13)7-9/h3,5-7H,2,4,8H2,1H3,(H,14,15,16)
InChIKeyKKKGTNIWDNICJL-UHFFFAOYSA-N
XLogP3.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 30685662) is 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SCc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is KKKGTNIWDNICJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-2-4-11-14-12(16-15-11)17-8-9-5-3-6-10(13)7-9/h3,5-7H,2,4,8H2,1H3,(H,14,15,16).
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 267.78 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 30685662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).