(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide

C17H16ClN5O — CID 96532793

IUPAC(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C17H16ClN5O/c1-13(23-12-19-11-21-23)17(24)22(10-15-4-2-3-9-20-15)16-7-5-14(18)6-8-16/h2-9,11-13H,10H2,1H3/t13-/m0/s1
InChIKeyYDZHLZPOBGKDGD-ZDUSSCGKSA-N
MW341.80 g/mol
LogP3.12
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 96532793) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID96532793
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C17H16ClN5O/c1-13(23-12-19-11-21-23)17(24)22(10-15-4-2-3-9-20-15)16-7-5-14(18)6-8-16/h2-9,11-13H,10H2,1H3/t13-/m0/s1
InChIKeyYDZHLZPOBGKDGD-ZDUSSCGKSA-N
XLogP3.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-tetrazole-5-carboxamide
CID 44431935
US11718612, Example 102
CID 156146571
N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]propanamide
CID 164613597
US11718612, Example 89
CID 156138057
US11718612, Example 90
CID 156138084
N-propyl-N-(2-pyridin-2-ylethyl)-2-(tetrazol-1-yl)acetamide
CID 49031157
3-Methyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 53510201
N-(5-chloro-2-pyridinyl)-2-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 53585736
2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 53612490
N-(pyridin-2-ylmethyl)-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56802728
N-(4-chlorophenyl)-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168728
2-((4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-CL-PH)acetamide
CID 1987560

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 96532793) is (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is YDZHLZPOBGKDGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-13(23-12-19-11-21-23)17(24)22(10-15-4-2-3-9-20-15)16-7-5-14(18)6-8-16/h2-9,11-13H,10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 341.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 96532793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).