N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H27ClN4OS — CID 41010909

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27ClN4OS/c1-4-19(3)20-8-12-23(13-9-20)29-25(33)17-34-27-31-30-26(21-7-5-6-18(2)16-21)32(27)24-14-10-22(28)11-15-24/h5-16,19H,4,17H2,1-3H3,(H,29,33)/t19-/m0/s1
InChIKeyCQINBRCINPIZFG-IBGZPJMESA-N
MW491.06 g/mol
LogP7.14
Rot. Bonds8

About N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41010909) has the molecular formula C27H27ClN4OS and a molecular weight of 491.06 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41010909
Molecular FormulaC27H27ClN4OS
Molecular Weight491.06 g/mol
Exact Mass490.16
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27ClN4OS/c1-4-19(3)20-8-12-23(13-9-20)29-25(33)17-34-27-31-30-26(21-7-5-6-18(2)16-21)32(27)24-14-10-22(28)11-15-24/h5-16,19H,4,17H2,1-3H3,(H,29,33)/t19-/m0/s1
InChIKeyCQINBRCINPIZFG-IBGZPJMESA-N
XLogP7.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3625816
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2041595
N-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042103
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
N-(3,5-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040397
N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3821542
N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2039501
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782224
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 112782226

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41010909) is N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CQINBRCINPIZFG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClN4OS/c1-4-19(3)20-8-12-23(13-9-20)29-25(33)17-34-27-31-30-26(21-7-5-6-18(2)16-21)32(27)24-14-10-22(28)11-15-24/h5-16,19H,4,17H2,1-3H3,(H,29,33)/t19-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.06 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41010909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).