N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide

C25H24N6O3S — CID 118940443

IUPACN-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccncc2)c1
InChIInChI=1S/C25H24N6O3S/c1-17-6-8-19(9-7-17)27-23(33)16-35-25-30-29-24(18-10-12-26-13-11-18)31(25)15-22(32)28-20-4-3-5-21(14-20)34-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyDQMUYXXTZYOJKP-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.03
Rot. Bonds9

About N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide

N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide (PubChem CID 118940443) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide
PubChem CID118940443
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC NameN-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccncc2)c1
InChIInChI=1S/C25H24N6O3S/c1-17-6-8-19(9-7-17)27-23(33)16-35-25-30-29-24(18-10-12-26-13-11-18)31(25)15-22(32)28-20-4-3-5-21(14-20)34-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyDQMUYXXTZYOJKP-UHFFFAOYSA-N
XLogP4.03
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1071790
2-[[4-(3-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 43812885
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
N-(4-methylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081416
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1005559
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3939375
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2045904

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide (CID 118940443) is N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide is COc1cccc(NC(=O)Cn2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccncc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is DQMUYXXTZYOJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-17-6-8-19(9-7-17)27-23(33)16-35-25-30-29-24(18-10-12-26-13-11-18)31(25)15-22(32)28-20-4-3-5-21(14-20)34-2/h3-14H,15-16H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide?
N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 488.57 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 118940443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).