2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole

C19H17Cl2N7S — CID 1264134

IUPAC2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N7S/c1-2-27-17(11-28-25-18(23-26-28)14-6-4-3-5-7-14)22-24-19(27)29-12-13-8-9-15(20)16(21)10-13/h3-10H,2,11-12H2,1H3
InChIKeyVJWSISDAWIVWJC-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.60
Rot. Bonds7

About 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole

2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole (PubChem CID 1264134) has the molecular formula C19H17Cl2N7S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole.

Molecular Properties

Compound Name2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
PubChem CID1264134
Molecular FormulaC19H17Cl2N7S
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N7S/c1-2-27-17(11-28-25-18(23-26-28)14-6-4-3-5-7-14)22-24-19(27)29-12-13-8-9-15(20)16(21)10-13/h3-10H,2,11-12H2,1H3
InChIKeyVJWSISDAWIVWJC-UHFFFAOYSA-N
XLogP4.60
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
The IUPAC name of 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole (CID 1264134) is 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole.
What is the SMILES notation for 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
The canonical SMILES for 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole is CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
The InChIKey is VJWSISDAWIVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7S/c1-2-27-17(11-28-25-18(23-26-28)14-6-4-3-5-7-14)22-24-19(27)29-12-13-8-9-15(20)16(21)10-13/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole has a molecular weight of 446.37 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole is sourced from PubChem (CID 1264134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).