2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide

C19H23N7OS — CID 55486439

IUPAC2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ncccn1
InChIInChI=1S/C19H23N7OS/c1-12(16(27)23-17-21-10-5-11-22-17)28-18-25-24-15(26(18)20)13-6-8-14(9-7-13)19(2,3)4/h5-12H,20H2,1-4H3,(H,21,22,23,27)
InChIKeyYEPVLBGHNWIWIY-UHFFFAOYSA-N
MW397.51 g/mol
LogP2.87
Rot. Bonds5

About 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide (PubChem CID 55486439) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
PubChem CID55486439
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ncccn1
InChIInChI=1S/C19H23N7OS/c1-12(16(27)23-17-21-10-5-11-22-17)28-18-25-24-15(26(18)20)13-6-8-14(9-7-13)19(2,3)4/h5-12H,20H2,1-4H3,(H,21,22,23,27)
InChIKeyYEPVLBGHNWIWIY-UHFFFAOYSA-N
XLogP2.87
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376
N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 26006165
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42972577
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9408159
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
(2S)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 40797731
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 3958616

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?
The IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide (CID 55486439) is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide is CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ncccn1.
What is the InChIKey of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?
The InChIKey is YEPVLBGHNWIWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-12(16(27)23-17-21-10-5-11-22-17)28-18-25-24-15(26(18)20)13-6-8-14(9-7-13)19(2,3)4/h5-12H,20H2,1-4H3,(H,21,22,23,27).
What are the key properties of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide has a molecular weight of 397.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 55486439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).