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

C25H32ClN7O2S — CID 126642100

IUPAC3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCN(c4n[nH]c(N)n4)CC3)[C@@H](Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H32ClN7O2S/c1-18-2-8-23(9-3-18)36(34,35)32-14-15-33(22(17-32)16-19-4-6-20(26)7-5-19)21-10-12-31(13-11-21)25-28-24(27)29-30-25/h2-9,21-22H,10-17H2,1H3,(H3,27,28,29,30)/t22-/m0/s1
InChIKeyITYGAEYUQFYSGD-QFIPXVFZSA-N
MW530.10 g/mol
LogP2.94
Rot. Bonds6

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

3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642100) has the molecular formula C25H32ClN7O2S and a molecular weight of 530.10 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642100
Molecular FormulaC25H32ClN7O2S
Molecular Weight530.10 g/mol
Exact Mass529.20
IUPAC Name3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCN(c4n[nH]c(N)n4)CC3)[C@@H](Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C25H32ClN7O2S/c1-18-2-8-23(9-3-18)36(34,35)32-14-15-33(22(17-32)16-19-4-6-20(26)7-5-19)21-10-12-31(13-11-21)25-28-24(27)29-30-25/h2-9,21-22H,10-17H2,1H3,(H3,27,28,29,30)/t22-/m0/s1
InChIKeyITYGAEYUQFYSGD-QFIPXVFZSA-N
XLogP2.94
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.10
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183
methyl 2-[(2S,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoacetate
CID 146252877
3-[4-[2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126669628
3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 137397470
3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667866
3-[4-[(7S,9aR)-7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765771
3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667770
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765788
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
CID 155765999
1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 159862889
3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155576976
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765819

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642100) is 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-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-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Cc1ccc(S(=O)(=O)N2CCN(C3CCN(c4n[nH]c(N)n4)CC3)[C@@H](Cc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ITYGAEYUQFYSGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32ClN7O2S/c1-18-2-8-23(9-3-18)36(34,35)32-14-15-33(22(17-32)16-19-4-6-20(26)7-5-19)21-10-12-31(13-11-21)25-28-24(27)29-30-25/h2-9,21-22H,10-17H2,1H3,(H3,27,28,29,30)/t22-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 530.10 g/mol, XLogP of 2.94, 6 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-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).