(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C22H26N4OS — CID 8738934

IUPAC(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H26N4OS/c1-16(28-21-23-19(24-25-21)18-13-9-6-10-14-18)20(27)26(22(2,3)4)15-17-11-7-5-8-12-17/h5-14,16H,15H2,1-4H3,(H,23,24,25)/t16-/m1/s1
InChIKeyURQINYVTCGNPOO-MRXNPFEDSA-N
MW394.54 g/mol
LogP4.78
Rot. Bonds6

About (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8738934) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8738934
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C22H26N4OS/c1-16(28-21-23-19(24-25-21)18-13-9-6-10-14-18)20(27)26(22(2,3)4)15-17-11-7-5-8-12-17/h5-14,16H,15H2,1-4H3,(H,23,24,25)/t16-/m1/s1
InChIKeyURQINYVTCGNPOO-MRXNPFEDSA-N
XLogP4.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8738934) is (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is URQINYVTCGNPOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16(28-21-23-19(24-25-21)18-13-9-6-10-14-18)20(27)26(22(2,3)4)15-17-11-7-5-8-12-17/h5-14,16H,15H2,1-4H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-tert-butyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8738934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).