N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H30N6OS — CID 16536320

IUPACN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1)C(C)C
InChIInChI=1S/C27H30N6OS/c1-5-32(19(2)3)23-12-10-22(11-13-23)29-25(34)18-35-27-31-30-26(21-14-16-28-17-15-21)33(27)24-9-7-6-8-20(24)4/h6-17,19H,5,18H2,1-4H3,(H,29,34)
InChIKeyDVKZVPLVGCFGFF-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.60
Rot. Bonds9

About N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16536320) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16536320
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC NameN-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1)C(C)C
InChIInChI=1S/C27H30N6OS/c1-5-32(19(2)3)23-12-10-22(11-13-23)29-25(34)18-35-27-31-30-26(21-14-16-28-17-15-21)33(27)24-9-7-6-8-20(24)4/h6-17,19H,5,18H2,1-4H3,(H,29,34)
InChIKeyDVKZVPLVGCFGFF-UHFFFAOYSA-N
XLogP5.60
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425707
N-(4-bromo-3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2340791
N-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35137365
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23903327
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 35639470
N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536313
N-(2-ethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536336
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16536367
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2696238
N-carbamoyl-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2691093
N-(3-methylbutylcarbamoyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536273
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536222

Frequently Asked Questions

What is the IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16536320) is N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1)C(C)C.
What is the InChIKey of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DVKZVPLVGCFGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-5-32(19(2)3)23-12-10-22(11-13-23)29-25(34)18-35-27-31-30-26(21-14-16-28-17-15-21)33(27)24-9-7-6-8-20(24)4/h6-17,19H,5,18H2,1-4H3,(H,29,34).
What are the key properties of N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 486.65 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16536320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).