N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H27N5O3S — CID 1156602

IUPACN-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C26H27N5O3S/c1-33-21-14-12-20(13-15-21)27-17-24-29-30-26(31(24)22-10-6-7-11-23(22)34-2)35-18-25(32)28-16-19-8-4-3-5-9-19/h3-15,27H,16-18H2,1-2H3,(H,28,32)
InChIKeyHIQLQQVBGGYONR-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.31
Rot. Bonds11

About N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1156602) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1156602
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1
InChIInChI=1S/C26H27N5O3S/c1-33-21-14-12-20(13-15-21)27-17-24-29-30-26(31(24)22-10-6-7-11-23(22)34-2)35-18-25(32)28-16-19-8-4-3-5-9-19/h3-15,27H,16-18H2,1-2H3,(H,28,32)
InChIKeyHIQLQQVBGGYONR-UHFFFAOYSA-N
XLogP4.31
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1156602) is N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1.
What is the InChIKey of N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HIQLQQVBGGYONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-33-21-14-12-20(13-15-21)27-17-24-29-30-26(31(24)22-10-6-7-11-23(22)34-2)35-18-25(32)28-16-19-8-4-3-5-9-19/h3-15,27H,16-18H2,1-2H3,(H,28,32).
What are the key properties of N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(4-methoxyanilino)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1156602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).