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

C18H16ClN7S — CID 1259811

IUPAC2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
SMILESCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C18H16ClN7S/c1-25-16(11-26-23-17(21-24-26)13-7-3-2-4-8-13)20-22-18(25)27-12-14-9-5-6-10-15(14)19/h2-10H,11-12H2,1H3
InChIKeyMFANLTLYVWEBED-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.46
Rot. Bonds6

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

2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole (PubChem CID 1259811) has the molecular formula C18H16ClN7S and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
PubChem CID1259811
Molecular FormulaC18H16ClN7S
Molecular Weight397.90 g/mol
Exact Mass397.09
IUPAC Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole
SMILESCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C18H16ClN7S/c1-25-16(11-26-23-17(21-24-26)13-7-3-2-4-8-13)20-22-18(25)27-12-14-9-5-6-10-15(14)19/h2-10H,11-12H2,1H3
InChIKeyMFANLTLYVWEBED-UHFFFAOYSA-N
XLogP3.46
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole with MolForge

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Related Compounds

4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-(2-Chlorophenyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 972298
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
5-{4''-[3-Butyl-5-(4-chloro-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-yl}-1H-tetrazole
CID 9914502
5-[2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10006742
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10032367
5-[2-[4-[[3-[(4-chlorophenyl)methylsulfanyl]-5-pentyl-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10052714
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
4H-1,2,4-Triazole, 3-(2-chlorophenyl)-4-methyl-5-(methylthio)-
CID 3088012
4-Benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 24882534
4-benzyl-3-(4-chloro-benzylsulfanyl)-5-phenyl-4H-1,2,4-triazole
CID 11372757
2-({5-[(3,4-dichlorobenzyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)-5-phenyl-2H-tetrazole
CID 1264134

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole (CID 1259811) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole.
What is the SMILES notation for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole is Cn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
The InChIKey is MFANLTLYVWEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7S/c1-25-16(11-26-23-17(21-24-26)13-7-3-2-4-8-13)20-22-18(25)27-12-14-9-5-6-10-15(14)19/h2-10H,11-12H2,1H3.
What are the key properties of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole?
2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole has a molecular weight of 397.90 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-phenyltetrazole is sourced from PubChem (CID 1259811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).