N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H25N5OS — CID 1264525

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)cc1
InChIInChI=1S/C21H25N5OS/c1-4-15(3)16-6-8-18(9-7-16)23-19(27)14-28-21-25-24-20(26(21)5-2)17-10-12-22-13-11-17/h6-13,15H,4-5,14H2,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyMJOFUAYCGMHBDJ-OAHLLOKOSA-N
MW395.53 g/mol
LogP4.60
Rot. Bonds8

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

N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1264525) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1264525
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)cc1
InChIInChI=1S/C21H25N5OS/c1-4-15(3)16-6-8-18(9-7-16)23-19(27)14-28-21-25-24-20(26(21)5-2)17-10-12-22-13-11-17/h6-13,15H,4-5,14H2,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyMJOFUAYCGMHBDJ-OAHLLOKOSA-N
XLogP4.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27339380
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239997
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618664
N-(4-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363081
N-(4-methylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081416
N-(4-butan-2-ylphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018968
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071797
butyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22781096
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1071790
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 9362838
N-(4-butan-2-ylphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4893326
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 71006499

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1264525) is N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MJOFUAYCGMHBDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-4-15(3)16-6-8-18(9-7-16)23-19(27)14-28-21-25-24-20(26(21)5-2)17-10-12-22-13-11-17/h6-13,15H,4-5,14H2,1-3H3,(H,23,27)/t15-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1264525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).