2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C23H27N5O3S — CID 16533849

IUPAC2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1C(C)C
InChIInChI=1S/C23H27N5O3S/c1-14(2)18-8-6-7-9-19(18)28-20(16-10-12-17(31-5)13-11-16)26-27-23(28)32-15(3)21(29)25-22(30)24-4/h6-15H,1-5H3,(H2,24,25,29,30)
InChIKeyVDTRFJJBOXTROQ-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.00
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 16533849) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID16533849
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1C(C)C
InChIInChI=1S/C23H27N5O3S/c1-14(2)18-8-6-7-9-19(18)28-20(16-10-12-17(31-5)13-11-16)26-27-23(28)32-15(3)21(29)25-22(30)24-4/h6-15H,1-5H3,(H2,24,25,29,30)
InChIKeyVDTRFJJBOXTROQ-UHFFFAOYSA-N
XLogP4.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547464
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 23903580
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 98399788
(2R)-N-carbamoyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2082474
N-(tert-butylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014582
3-(2-methoxyethylsulfanyl)-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 27915027
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
N-(cyclopropylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24557773
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2407659
2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16537662

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 16533849) is 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1C(C)C.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is VDTRFJJBOXTROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-14(2)18-8-6-7-9-19(18)28-20(16-10-12-17(31-5)13-11-16)26-27-23(28)32-15(3)21(29)25-22(30)24-4/h6-15H,1-5H3,(H2,24,25,29,30).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 453.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 16533849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).