(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide

C22H25ClN4O2 — CID 1029331

IUPAC(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C22H25ClN4O2/c1-14(2)13-29-22-25-20(19-8-6-5-7-15(19)3)27(26-22)18-11-9-17(10-12-18)24-21(28)16(4)23/h5-12,14,16H,13H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyJGNVKXKIWPEVRD-INIZCTEOSA-N
MW412.92 g/mol
LogP4.84
Rot. Bonds7

About (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide

(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide (PubChem CID 1029331) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
PubChem CID1029331
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C22H25ClN4O2/c1-14(2)13-29-22-25-20(19-8-6-5-7-15(19)3)27(26-22)18-11-9-17(10-12-18)24-21(28)16(4)23/h5-12,14,16H,13H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyJGNVKXKIWPEVRD-INIZCTEOSA-N
XLogP4.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 1029322
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 4061544
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
2,2-dichloro-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 1026744
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838549
4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide (CID 1029331) is (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide is Cc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)[C@H](C)Cl)cc1.
What is the InChIKey of (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide?
The InChIKey is JGNVKXKIWPEVRD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14(2)13-29-22-25-20(19-8-6-5-7-15(19)3)27(26-22)18-11-9-17(10-12-18)24-21(28)16(4)23/h5-12,14,16H,13H2,1-4H3,(H,24,28)/t16-/m0/s1.
What are the key properties of (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide?
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide has a molecular weight of 412.92 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 1029331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).