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

C19H28ClN7O2S — CID 126642205

IUPAC3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)N1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H28ClN7O2S/c1-30(28,29)26-10-11-27(17(13-26)12-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,16-17H,6-13H2,1H3,(H3,21,22,23,24)/t17-/m0/s1
InChIKeyPQJIVUSMTSTCRY-KRWDZBQOSA-N
MW454.00 g/mol
LogP1.20
Rot. Bonds5

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

3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642205) has the molecular formula C19H28ClN7O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642205
Molecular FormulaC19H28ClN7O2S
Molecular Weight454.00 g/mol
Exact Mass453.17
IUPAC Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCS(=O)(=O)N1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H28ClN7O2S/c1-30(28,29)26-10-11-27(17(13-26)12-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,16-17H,6-13H2,1H3,(H3,21,22,23,24)/t17-/m0/s1
InChIKeyPQJIVUSMTSTCRY-KRWDZBQOSA-N
XLogP1.20
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-propan-2-ylpiperidin-4-amine
CID 118165621
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165748
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
1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea
CID 121410329
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642205) is 3-[4-[(2S)-2-[(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-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CS(=O)(=O)N1CCN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PQJIVUSMTSTCRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28ClN7O2S/c1-30(28,29)26-10-11-27(17(13-26)12-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,16-17H,6-13H2,1H3,(H3,21,22,23,24)/t17-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 454.00 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).