2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C21H20N6OS2 — CID 4013035

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(-c2nnc(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1
InChIInChI=1S/C21H20N6OS2/c1-13-8-10-16(11-9-13)18-25-26-21(27(18)22)30-14(2)19(28)24-20-23-17(12-29-20)15-6-4-3-5-7-15/h3-12,14H,22H2,1-2H3,(H,23,24,28)
InChIKeyUJOMDYGTWUBFAK-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.21
Rot. Bonds6

About 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 4013035) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID4013035
Molecular FormulaC21H20N6OS2
Molecular Weight436.57 g/mol
Exact Mass436.11
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(-c2nnc(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1
InChIInChI=1S/C21H20N6OS2/c1-13-8-10-16(11-9-13)18-25-26-21(27(18)22)30-14(2)19(28)24-20-23-17(12-29-20)15-6-4-3-5-7-15/h3-12,14H,22H2,1-2H3,(H,23,24,28)
InChIKeyUJOMDYGTWUBFAK-UHFFFAOYSA-N
XLogP4.21
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 51712268
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4037372
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 16536264
N-(4-phenyl-1,3-thiazol-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303584
(2S)-2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 2087397
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4258582
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4880185
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2618602
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 4013035) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is Cc1ccc(-c2nnc(SC(C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is UJOMDYGTWUBFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c1-13-8-10-16(11-9-13)18-25-26-21(27(18)22)30-14(2)19(28)24-20-23-17(12-29-20)15-6-4-3-5-7-15/h3-12,14H,22H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 436.57 g/mol, XLogP of 4.21, 6 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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 4013035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).