2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide

C27H35N5O2S — CID 55403156

IUPAC2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)C3CC3)n2N)c1
InChIInChI=1S/C27H35N5O2S/c1-18(2)23-13-10-19(3)14-24(23)34-16-25-29-30-27(32(25)28)35-17-26(33)31(20(4)22-11-12-22)15-21-8-6-5-7-9-21/h5-10,13-14,18,20,22H,11-12,15-17,28H2,1-4H3
InChIKeyQJRXPVJYRDWXDH-UHFFFAOYSA-N
MW493.68 g/mol
LogP4.92
Rot. Bonds11

About 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide

2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide (PubChem CID 55403156) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
PubChem CID55403156
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)C3CC3)n2N)c1
InChIInChI=1S/C27H35N5O2S/c1-18(2)23-13-10-19(3)14-24(23)34-16-25-29-30-27(32(25)28)35-17-26(33)31(20(4)22-11-12-22)15-21-8-6-5-7-9-21/h5-10,13-14,18,20,22H,11-12,15-17,28H2,1-4H3
InChIKeyQJRXPVJYRDWXDH-UHFFFAOYSA-N
XLogP4.92
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide with MolForge

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Related Compounds

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide
CID 43061209
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 31651017
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7630924
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 32877969
N-benzyl-N-(1-cyclopropylethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51215753
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27546136
N-benzyl-N-(1-cyclopropylethyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24559269
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 31012756
N'-[(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 40882261
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 35619222
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 27546090
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46429204

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide (CID 55403156) is 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide is Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N(Cc3ccccc3)C(C)C3CC3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide?
The InChIKey is QJRXPVJYRDWXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-18(2)23-13-10-19(3)14-24(23)34-16-25-29-30-27(32(25)28)35-17-26(33)31(20(4)22-11-12-22)15-21-8-6-5-7-9-21/h5-10,13-14,18,20,22H,11-12,15-17,28H2,1-4H3.
What are the key properties of 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide?
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide has a molecular weight of 493.68 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-(1-cyclopropylethyl)acetamide is sourced from PubChem (CID 55403156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).