3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C26H33Cl2N7O2S — CID 140908359

IUPAC3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H33Cl2N7O2S/c1-38(36,37)35-17-23(14-18-2-6-20(27)7-3-18)34(16-24(35)15-19-4-8-21(28)9-5-19)22-10-12-33(13-11-22)26-30-25(29)31-32-26/h2-9,22-24H,10-17H2,1H3,(H3,29,30,31,32)/t23?,24-/m0/s1
InChIKeyKTUIDUNLBIITKF-CGAIIQECSA-N
MW578.57 g/mol
LogP3.46
Rot. Bonds7

About 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 140908359) has the molecular formula C26H33Cl2N7O2S and a molecular weight of 578.57 g/mol. Its IUPAC name is 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID140908359
Molecular FormulaC26H33Cl2N7O2S
Molecular Weight578.57 g/mol
Exact Mass577.18
IUPAC Name3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H33Cl2N7O2S/c1-38(36,37)35-17-23(14-18-2-6-20(27)7-3-18)34(16-24(35)15-19-4-8-21(28)9-5-19)22-10-12-33(13-11-22)26-30-25(29)31-32-26/h2-9,22-24H,10-17H2,1H3,(H3,29,30,31,32)/t23?,24-/m0/s1
InChIKeyKTUIDUNLBIITKF-CGAIIQECSA-N
XLogP3.46
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
CID 118165243
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-(4-chlorophenethyl)-N-isobutylpiperidin-4-amine
CID 118165440
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-ethylpiperidin-4-amine
CID 118165257
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165354
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 118165378
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine
CID 118165621
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(cyclohexylmethyl)piperidin-4-amine
CID 118165756
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide
CID 121410292
N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]methanesulfonamide
CID 121410352
US10208020, Example 31
CID 126641894
US11638707, Example C4.
CID 126641909
US10208020, Example 33
CID 126642039

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 140908359) is 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CS(=O)(=O)N1CC(Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is KTUIDUNLBIITKF-CGAIIQECSA-N. The full InChI is InChI=1S/C26H33Cl2N7O2S/c1-38(36,37)35-17-23(14-18-2-6-20(27)7-3-18)34(16-24(35)15-19-4-8-21(28)9-5-19)22-10-12-33(13-11-22)26-30-25(29)31-32-26/h2-9,22-24H,10-17H2,1H3,(H3,29,30,31,32)/t23?,24-/m0/s1.
What are the key properties of 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 578.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 140908359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).