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

C27H29ClN4OS — CID 4830155

IUPACN-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29ClN4OS/c28-22-6-8-23(9-7-22)32-25(21-4-2-1-3-5-21)30-31-26(32)34-16-24(33)29-17-27-13-18-10-19(14-27)12-20(11-18)15-27/h1-9,18-20H,10-17H2,(H,29,33)
InChIKeyBNFKVGQMJWDXHM-UHFFFAOYSA-N
MW493.08 g/mol
LogP6.01
Rot. Bonds7

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

N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4830155) has the molecular formula C27H29ClN4OS and a molecular weight of 493.08 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4830155
Molecular FormulaC27H29ClN4OS
Molecular Weight493.08 g/mol
Exact Mass492.18
IUPAC NameN-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29ClN4OS/c28-22-6-8-23(9-7-22)32-25(21-4-2-1-3-5-21)30-31-26(32)34-16-24(33)29-17-27-13-18-10-19(14-27)12-20(11-18)15-27/h1-9,18-20H,10-17H2,(H,29,33)
InChIKeyBNFKVGQMJWDXHM-UHFFFAOYSA-N
XLogP6.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.08
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 41422213
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2096628
N-(1-adamantylmethyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4875763
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 2101559
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855000
N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781741
N-(1-adamantylmethyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8923728
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568916
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
N-(1-adamantylmethyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8860480

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4830155) is N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BNFKVGQMJWDXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4OS/c28-22-6-8-23(9-7-22)32-25(21-4-2-1-3-5-21)30-31-26(32)34-16-24(33)29-17-27-13-18-10-19(14-27)12-20(11-18)15-27/h1-9,18-20H,10-17H2,(H,29,33).
What are the key properties of N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 493.08 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4830155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).