N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C30H33ClN4OS — CID 4223657

IUPACN-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN4OS/c1-6-20(2)25-9-7-8-10-26(25)32-27(36)19-37-29-34-33-28(35(29)24-17-15-23(31)16-18-24)21-11-13-22(14-12-21)30(3,4)5/h7-18,20H,6,19H2,1-5H3,(H,32,36)
InChIKeyNRKAXHDURYFAJQ-UHFFFAOYSA-N
MW533.14 g/mol
LogP8.13
Rot. Bonds8

About N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4223657) has the molecular formula C30H33ClN4OS and a molecular weight of 533.14 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4223657
Molecular FormulaC30H33ClN4OS
Molecular Weight533.14 g/mol
Exact Mass532.21
IUPAC NameN-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN4OS/c1-6-20(2)25-9-7-8-10-26(25)32-27(36)19-37-29-34-33-28(35(29)24-17-15-23(31)16-18-24)21-11-13-22(14-12-21)30(3,4)5/h7-18,20H,6,19H2,1-5H3,(H,32,36)
InChIKeyNRKAXHDURYFAJQ-UHFFFAOYSA-N
XLogP8.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.14
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2114256
N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3890080
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41010732
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16541072
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2113733
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2044535
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4241490
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2040973
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2042341

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4223657) is N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NRKAXHDURYFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4OS/c1-6-20(2)25-9-7-8-10-26(25)32-27(36)19-37-29-34-33-28(35(29)24-17-15-23(31)16-18-24)21-11-13-22(14-12-21)30(3,4)5/h7-18,20H,6,19H2,1-5H3,(H,32,36).
What are the key properties of N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 533.14 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4223657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).