(2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C29H32N4OS — CID 2114373

IUPAC(2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H32N4OS/c1-19-10-16-25(17-11-19)33-26(22-9-7-8-20(2)18-22)31-32-28(33)35-21(3)27(34)30-24-14-12-23(13-15-24)29(4,5)6/h7-18,21H,1-6H3,(H,30,34)/t21-/m1/s1
InChIKeyMVIQBNCMTBUXGJ-OAQYLSRUSA-N
MW484.67 g/mol
LogP6.97
Rot. Bonds6

About (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2114373) has the molecular formula C29H32N4OS and a molecular weight of 484.67 g/mol. Its IUPAC name is (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2114373
Molecular FormulaC29H32N4OS
Molecular Weight484.67 g/mol
Exact Mass484.23
IUPAC Name(2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H32N4OS/c1-19-10-16-25(17-11-19)33-26(22-9-7-8-20(2)18-22)31-32-28(33)35-21(3)27(34)30-24-14-12-23(13-15-24)29(4,5)6/h7-18,21H,1-6H3,(H,30,34)/t21-/m1/s1
InChIKeyMVIQBNCMTBUXGJ-OAQYLSRUSA-N
XLogP6.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-carbamoyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782197
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376
(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164200
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167389
N-carbamoyl-3-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112782200

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2114373) is (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(C)(C)C)cc3)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MVIQBNCMTBUXGJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32N4OS/c1-19-10-16-25(17-11-19)33-26(22-9-7-8-20(2)18-22)31-32-28(33)35-21(3)27(34)30-24-14-12-23(13-15-24)29(4,5)6/h7-18,21H,1-6H3,(H,30,34)/t21-/m1/s1.
What are the key properties of (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 484.67 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-tert-butylphenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2114373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).