N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28N6O2S — CID 53127682

IUPACN-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2cn(C)nc2-c2cccc(OC)c2)n1C
InChIInChI=1S/C25H28N6O2S/c1-6-17-10-7-9-16(2)22(17)26-21(32)15-34-25-28-27-24(31(25)4)20-14-30(3)29-23(20)18-11-8-12-19(13-18)33-5/h7-14H,6,15H2,1-5H3,(H,26,32)
InChIKeyBIUIABUFRUYBAC-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.49
Rot. Bonds8

About N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53127682) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53127682
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(-c2cn(C)nc2-c2cccc(OC)c2)n1C
InChIInChI=1S/C25H28N6O2S/c1-6-17-10-7-9-16(2)22(17)26-21(32)15-34-25-28-27-24(31(25)4)20-14-30(3)29-23(20)18-11-8-12-19(13-18)33-5/h7-14H,6,15H2,1-5H3,(H,26,32)
InChIKeyBIUIABUFRUYBAC-UHFFFAOYSA-N
XLogP4.49
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-diethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730543
N-(2-ethyl-6-methylphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1037781
N-(2,5-difluorophenyl)-2-[[4-ethyl-5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127651
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
N-(2,3-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500672
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127787
N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127800
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127938
N-(2,6-diethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1206517
N-(2-ethoxyphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127952
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19731515

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53127682) is N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cn(C)nc2-c2cccc(OC)c2)n1C.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BIUIABUFRUYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-6-17-10-7-9-16(2)22(17)26-21(32)15-34-25-28-27-24(31(25)4)20-14-30(3)29-23(20)18-11-8-12-19(13-18)33-5/h7-14H,6,15H2,1-5H3,(H,26,32).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 476.61 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[[5-[3-(3-methoxyphenyl)-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53127682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).