(2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H26N4OS — CID 95273737

IUPAC(2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)N(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C18H26N4OS/c1-14(24-17-20-19-13-21(17)5)16(23)22(12-18(2,3)4)11-15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3/t14-/m1/s1
InChIKeyFINIAILGLWXPOQ-CQSZACIVSA-N
MW346.50 g/mol
LogP3.37
Rot. Bonds6

About (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 95273737) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID95273737
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)N(Cc1ccccc1)CC(C)(C)C
InChIInChI=1S/C18H26N4OS/c1-14(24-17-20-19-13-21(17)5)16(23)22(12-18(2,3)4)11-15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3/t14-/m1/s1
InChIKeyFINIAILGLWXPOQ-CQSZACIVSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 95273737) is (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nncn1C)C(=O)N(Cc1ccccc1)CC(C)(C)C.
What is the InChIKey of (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is FINIAILGLWXPOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-14(24-17-20-19-13-21(17)5)16(23)22(12-18(2,3)4)11-15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3/t14-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 346.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-(2,2-dimethylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 95273737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).