N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C25H25ClN4O2S — CID 16580558

IUPACN-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nnc(C(C)C)n2Cc2ccco2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClN4O2S/c1-16(2)23-28-29-25(30(23)15-20-10-7-13-32-20)33-22(18-8-5-4-6-9-18)24(31)27-19-12-11-17(3)21(26)14-19/h4-14,16,22H,15H2,1-3H3,(H,27,31)
InChIKeyOYZSWGRTNZGBCD-UHFFFAOYSA-N
MW481.02 g/mol
LogP6.48
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 16580558) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID16580558
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(Sc2nnc(C(C)C)n2Cc2ccco2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H25ClN4O2S/c1-16(2)23-28-29-25(30(23)15-20-10-7-13-32-20)33-22(18-8-5-4-6-9-18)24(31)27-19-12-11-17(3)21(26)14-19/h4-14,16,22H,15H2,1-3H3,(H,27,31)
InChIKeyOYZSWGRTNZGBCD-UHFFFAOYSA-N
XLogP6.48
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24576290
4-(furan-2-ylmethyl)-3-[(2-methylphenyl)-phenylmethyl]sulfanyl-5-propan-2-yl-1,2,4-triazole
CID 43055126
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4843733
4-[2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24579150
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 24579103
(2S)-N-(3-chloro-4-methylphenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 41293002
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
N-(3-chloro-4-methylphenyl)-2-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4855825
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 3611573
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16586920
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 42928911

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 16580558) is N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cc1ccc(NC(=O)C(Sc2nnc(C(C)C)n2Cc2ccco2)c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is OYZSWGRTNZGBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-16(2)23-28-29-25(30(23)15-20-10-7-13-32-20)33-22(18-8-5-4-6-9-18)24(31)27-19-12-11-17(3)21(26)14-19/h4-14,16,22H,15H2,1-3H3,(H,27,31).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 481.02 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 16580558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).