N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

C27H28N4OS — CID 3168857

IUPACN-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28N4OS/c1-27(2,3)22-14-10-19(11-15-22)18-33-26-30-29-24(31(26)4)20-12-16-23(17-13-20)28-25(32)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,28,32)
InChIKeyYIKGBQNKUYZTID-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.32
Rot. Bonds6

About N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 3168857) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID3168857
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC NameN-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28N4OS/c1-27(2,3)22-14-10-19(11-15-22)18-33-26-30-29-24(31(26)4)20-12-16-23(17-13-20)28-25(32)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,28,32)
InChIKeyYIKGBQNKUYZTID-UHFFFAOYSA-N
XLogP6.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-4-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 3953735
2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 5042351
N-(2-fluorophenyl)-4-[[4-methyl-5-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 6290266
N-[4-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168874
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 3641138
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
4-[[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31189964
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 21212404
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
N-benzyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2433536
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 3168857) is N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(SCc2ccc(C(C)(C)C)cc2)nnc1-c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is YIKGBQNKUYZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-27(2,3)22-14-10-19(11-15-22)18-33-26-30-29-24(31(26)4)20-12-16-23(17-13-20)28-25(32)21-8-6-5-7-9-21/h5-17H,18H2,1-4H3,(H,28,32).
What are the key properties of N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 456.62 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 3168857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).