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

C18H23N7OS — CID 8010139

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C18H23N7OS/c1-11(27-17-21-16(19)22-23-17)15(26)20-14-10-13(18(2,3)4)24-25(14)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,20,26)(H3,19,21,22,23)/t11-/m0/s1
InChIKeyJDFXHKWYDGPDSL-NSHDSACASA-N
MW385.50 g/mol
LogP2.99
Rot. Bonds5

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

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide (PubChem CID 8010139) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide
PubChem CID8010139
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C18H23N7OS/c1-11(27-17-21-16(19)22-23-17)15(26)20-14-10-13(18(2,3)4)24-25(14)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,20,26)(H3,19,21,22,23)/t11-/m0/s1
InChIKeyJDFXHKWYDGPDSL-NSHDSACASA-N
XLogP2.99
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide (CID 8010139) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide is C[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide?
The InChIKey is JDFXHKWYDGPDSL-NSHDSACASA-N. The full InChI is InChI=1S/C18H23N7OS/c1-11(27-17-21-16(19)22-23-17)15(26)20-14-10-13(18(2,3)4)24-25(14)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,20,26)(H3,19,21,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide has a molecular weight of 385.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)propanamide is sourced from PubChem (CID 8010139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).