3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole

C28H24ClN3OS — CID 162670987

IUPAC3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
SMILESCOc1ccc2cc([C@H](C)c3nnc(SCc4ccccc4)n3-c3ccc(Cl)cc3)ccc2c1
InChIInChI=1S/C28H24ClN3OS/c1-19(21-8-9-23-17-26(33-2)15-10-22(23)16-21)27-30-31-28(34-18-20-6-4-3-5-7-20)32(27)25-13-11-24(29)12-14-25/h3-17,19H,18H2,1-2H3/t19-/m0/s1
InChIKeyMQYSOJOKVOQZJM-IBGZPJMESA-N
MW486.04 g/mol
LogP7.53
Rot. Bonds7

About 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole

3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole (PubChem CID 162670987) has the molecular formula C28H24ClN3OS and a molecular weight of 486.04 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
PubChem CID162670987
Molecular FormulaC28H24ClN3OS
Molecular Weight486.04 g/mol
Exact Mass485.13
IUPAC Name3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
SMILESCOc1ccc2cc([C@H](C)c3nnc(SCc4ccccc4)n3-c3ccc(Cl)cc3)ccc2c1
InChIInChI=1S/C28H24ClN3OS/c1-19(21-8-9-23-17-26(33-2)15-10-22(23)16-21)27-30-31-28(34-18-20-6-4-3-5-7-20)32(27)25-13-11-24(29)12-14-25/h3-17,19H,18H2,1-2H3/t19-/m0/s1
InChIKeyMQYSOJOKVOQZJM-IBGZPJMESA-N
XLogP7.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanyl]-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole
CID 162655469
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3524103
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 4045553
1-benzyl-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
CID 18811190
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 42472942
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43867039

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole (CID 162670987) is 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole is COc1ccc2cc([C@H](C)c3nnc(SCc4ccccc4)n3-c3ccc(Cl)cc3)ccc2c1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
The InChIKey is MQYSOJOKVOQZJM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24ClN3OS/c1-19(21-8-9-23-17-26(33-2)15-10-22(23)16-21)27-30-31-28(34-18-20-6-4-3-5-7-20)32(27)25-13-11-24(29)12-14-25/h3-17,19H,18H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole?
3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole has a molecular weight of 486.04 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-chlorophenyl)-5-[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 162670987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).