1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole

C14H15ClN4 — CID 95200424

IUPAC1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole
SMILESCc1nc([C@@H]2C=CCN2)n(-c2ccc(Cl)cc2C)n1
InChIInChI=1S/C14H15ClN4/c1-9-8-11(15)5-6-13(9)19-14(17-10(2)18-19)12-4-3-7-16-12/h3-6,8,12,16H,7H2,1-2H3/t12-/m0/s1
InChIKeyGETSAYXWDGMBJP-LBPRGKRZSA-N
MW274.75 g/mol
LogP2.74
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole

1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole (PubChem CID 95200424) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole
PubChem CID95200424
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole
SMILESCc1nc([C@@H]2C=CCN2)n(-c2ccc(Cl)cc2C)n1
InChIInChI=1S/C14H15ClN4/c1-9-8-11(15)5-6-13(9)19-14(17-10(2)18-19)12-4-3-7-16-12/h3-6,8,12,16H,7H2,1-2H3/t12-/m0/s1
InChIKeyGETSAYXWDGMBJP-LBPRGKRZSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole (CID 95200424) is 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole is Cc1nc([C@@H]2C=CCN2)n(-c2ccc(Cl)cc2C)n1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole?
The InChIKey is GETSAYXWDGMBJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9-8-11(15)5-6-13(9)19-14(17-10(2)18-19)12-4-3-7-16-12/h3-6,8,12,16H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole?
1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole has a molecular weight of 274.75 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 95200424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).