2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide

C16H20N6OS — CID 78559171

IUPAC2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESCC(Sc1nnc(C(C)(C)C)n1N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H20N6OS/c1-10(13(23)19-12-8-6-5-7-11(12)9-17)24-15-21-20-14(22(15)18)16(2,3)4/h5-8,10H,18H2,1-4H3,(H,19,23)
InChIKeyAPXVZWHOCGHGJR-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.28
Rot. Bonds4

About 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide

2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide (PubChem CID 78559171) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide
PubChem CID78559171
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESCC(Sc1nnc(C(C)(C)C)n1N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H20N6OS/c1-10(13(23)19-12-8-6-5-7-11(12)9-17)24-15-21-20-14(22(15)18)16(2,3)4/h5-8,10H,18H2,1-4H3,(H,19,23)
InChIKeyAPXVZWHOCGHGJR-UHFFFAOYSA-N
XLogP2.28
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
(2S)-N-(4-acetylphenyl)-2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7876257
(2S)-2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 40766107
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 112781755
(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2649982
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2565547
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2504503
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 51234406

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide?
The IUPAC name of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide (CID 78559171) is 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide is CC(Sc1nnc(C(C)(C)C)n1N)C(=O)Nc1ccccc1C#N.
What is the InChIKey of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide?
The InChIKey is APXVZWHOCGHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-10(13(23)19-12-8-6-5-7-11(12)9-17)24-15-21-20-14(22(15)18)16(2,3)4/h5-8,10H,18H2,1-4H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide?
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 78559171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).