N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide

C27H28N4O2S — CID 70921071

IUPACN-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESCCCCc1ccc(-c2nc(OC)nn2-c2ccc(NC(=O)CSc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O2S/c1-3-4-8-20-11-13-21(14-12-20)26-29-27(33-2)30-31(26)23-17-15-22(16-18-23)28-25(32)19-34-24-9-6-5-7-10-24/h5-7,9-18H,3-4,8,19H2,1-2H3,(H,28,32)
InChIKeyPSHRCRQOVBETSE-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.02
Rot. Bonds10

About N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide

N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide (PubChem CID 70921071) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
PubChem CID70921071
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESCCCCc1ccc(-c2nc(OC)nn2-c2ccc(NC(=O)CSc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O2S/c1-3-4-8-20-11-13-21(14-12-20)26-29-27(33-2)30-31(26)23-17-15-22(16-18-23)28-25(32)19-34-24-9-6-5-7-10-24/h5-7,9-18H,3-4,8,19H2,1-2H3,(H,28,32)
InChIKeyPSHRCRQOVBETSE-UHFFFAOYSA-N
XLogP6.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-methoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylpropanamide
CID 1029177
N-[4-[3-methoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029164
N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026844
2-[4-[4-[2-(4-butylanilino)-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(4-butylphenyl)acetamide
CID 3490839
N-(4-butylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047105
(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 1026845
N-(4-butylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013995
2-phenylsulfanyl-N-[4-[3-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778611
N-(4-butylphenyl)-2-[4-[(2-hydroxyphenyl)methylamino]phenyl]sulfanylacetamide
CID 3572767
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 46234981
N-(4-butylphenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554557

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide (CID 70921071) is N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide is CCCCc1ccc(-c2nc(OC)nn2-c2ccc(NC(=O)CSc3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The InChIKey is PSHRCRQOVBETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-3-4-8-20-11-13-21(14-12-20)26-29-27(33-2)30-31(26)23-17-15-22(16-18-23)28-25(32)19-34-24-9-6-5-7-10-24/h5-7,9-18H,3-4,8,19H2,1-2H3,(H,28,32).
What are the key properties of N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide has a molecular weight of 472.61 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 70921071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).