4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline

C16H17ClN4 — CID 7039652

IUPAC4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2N=C(c3ccc(Cl)cc3)NN2)cc1
InChIInChI=1S/C16H17ClN4/c1-21(2)14-9-5-12(6-10-14)16-18-15(19-20-16)11-3-7-13(17)8-4-11/h3-10,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyBDZZBNOQXHLSIX-INIZCTEOSA-N
MW300.79 g/mol
LogP2.96
Rot. Bonds3

About 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline

4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 7039652) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID7039652
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2N=C(c3ccc(Cl)cc3)NN2)cc1
InChIInChI=1S/C16H17ClN4/c1-21(2)14-9-5-12(6-10-14)16-18-15(19-20-16)11-3-7-13(17)8-4-11/h3-10,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyBDZZBNOQXHLSIX-INIZCTEOSA-N
XLogP2.96
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 7039652) is 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2N=C(c3ccc(Cl)cc3)NN2)cc1.
What is the InChIKey of 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is BDZZBNOQXHLSIX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-21(2)14-9-5-12(6-10-14)16-18-15(19-20-16)11-3-7-13(17)8-4-11/h3-10,16,20H,1-2H3,(H,18,19)/t16-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 300.79 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7039652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).