(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

C27H26N4OS — CID 41168955

IUPAC(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C(=O)NC2CC2)c2ccccc2)c1
InChIInChI=1S/C27H26N4OS/c1-19-9-8-14-23(17-19)31-24(18-20-10-4-2-5-11-20)29-30-27(31)33-25(21-12-6-3-7-13-21)26(32)28-22-15-16-22/h2-14,17,22,25H,15-16,18H2,1H3,(H,28,32)/t25-/m1/s1
InChIKeyAPFBVOJSDURNEZ-RUZDIDTESA-N
MW454.60 g/mol
LogP5.28
Rot. Bonds8

About (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (PubChem CID 41168955) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
PubChem CID41168955
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C(=O)NC2CC2)c2ccccc2)c1
InChIInChI=1S/C27H26N4OS/c1-19-9-8-14-23(17-19)31-24(18-20-10-4-2-5-11-20)29-30-27(31)33-25(21-12-6-3-7-13-21)26(32)28-22-15-16-22/h2-14,17,22,25H,15-16,18H2,1H3,(H,28,32)/t25-/m1/s1
InChIKeyAPFBVOJSDURNEZ-RUZDIDTESA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7257131
N-cyclopropyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51202919
(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27697174
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090
(2R)-N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40657345
(2R)-N-cyclopropyl-2-phenyl-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92536705
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 43031810
methyl 3-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83286658
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
(2S)-N-cyclopropyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 9036780

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (CID 41168955) is (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is Cc1cccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C(=O)NC2CC2)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The InChIKey is APFBVOJSDURNEZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N4OS/c1-19-9-8-14-23(17-19)31-24(18-20-10-4-2-5-11-20)29-30-27(31)33-25(21-12-6-3-7-13-21)26(32)28-22-15-16-22/h2-14,17,22,25H,15-16,18H2,1H3,(H,28,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide has a molecular weight of 454.60 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 41168955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).