(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

C27H23N5OS — CID 2079710

IUPAC(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
SMILESCc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1-c1ccncc1
InChIInChI=1S/C27H23N5OS/c1-18-7-3-6-10-24(18)32-25(21-13-15-28-16-14-21)30-31-27(32)34-19(2)26(33)29-23-12-11-20-8-4-5-9-22(20)17-23/h3-17,19H,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyOHRUSWBKTVFQOL-IBGZPJMESA-N
MW465.58 g/mol
LogP5.91
Rot. Bonds6

About (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide (PubChem CID 2079710) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
PubChem CID2079710
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
SMILESCc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1-c1ccncc1
InChIInChI=1S/C27H23N5OS/c1-18-7-3-6-10-24(18)32-25(21-13-15-28-16-14-21)30-31-27(32)34-19(2)26(33)29-23-12-11-20-8-4-5-9-22(20)17-23/h3-17,19H,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyOHRUSWBKTVFQOL-IBGZPJMESA-N
XLogP5.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55317528
(2S)-N-(4-bromophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25393999
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7895210
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 16536264
N-[4-[(2R)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 41030795
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 60601887
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 55503503
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7955123
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2604347
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
1-(azepan-1-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 55418661

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide (CID 2079710) is (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide is Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1-c1ccncc1.
What is the InChIKey of (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide?
The InChIKey is OHRUSWBKTVFQOL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23N5OS/c1-18-7-3-6-10-24(18)32-25(21-13-15-28-16-14-21)30-31-27(32)34-19(2)26(33)29-23-12-11-20-8-4-5-9-22(20)17-23/h3-17,19H,1-2H3,(H,29,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide?
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide has a molecular weight of 465.58 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 2079710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).