N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

C27H20Br2N4OS — CID 44914271

IUPACN-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccc(Br)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H20Br2N4OS/c28-20-10-8-18(9-11-20)17-35-27-32-31-25(33(27)22-14-12-21(29)13-15-22)16-30-26(34)24-7-3-5-19-4-1-2-6-23(19)24/h1-15H,16-17H2,(H,30,34)
InChIKeyYBVWZHGHHIOHQB-UHFFFAOYSA-N
MW608.36 g/mol
LogP7.17
Rot. Bonds7

About N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 44914271) has the molecular formula C27H20Br2N4OS and a molecular weight of 608.36 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
PubChem CID44914271
Molecular FormulaC27H20Br2N4OS
Molecular Weight608.36 g/mol
Exact Mass605.97
IUPAC NameN-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccc(Br)cc1)c1cccc2ccccc12
InChIInChI=1S/C27H20Br2N4OS/c28-20-10-8-18(9-11-20)17-35-27-32-31-25(33(27)22-14-12-21(29)13-15-22)16-30-26(34)24-7-3-5-19-4-1-2-6-23(19)24/h1-15H,16-17H2,(H,30,34)
InChIKeyYBVWZHGHHIOHQB-UHFFFAOYSA-N
XLogP7.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.36
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826556
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914075
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44914145
N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911557
N-[[4-(4-bromophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912288
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 44914305
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44914178
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914251
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44913910
N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 26327747
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44914102

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 44914271) is N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is O=C(NCc1nnc(SCc2ccc(Br)cc2)n1-c1ccc(Br)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is YBVWZHGHHIOHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Br2N4OS/c28-20-10-8-18(9-11-20)17-35-27-32-31-25(33(27)22-14-12-21(29)13-15-22)16-30-26(34)24-7-3-5-19-4-1-2-6-23(19)24/h1-15H,16-17H2,(H,30,34).
What are the key properties of N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 608.36 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 44914271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).