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

C20H30ClN7O2S — CID 126642270

IUPAC3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESC[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1S(C)(=O)=O
InChIInChI=1S/C20H30ClN7O2S/c1-14-12-27(17-7-9-26(10-8-17)20-23-19(22)24-25-20)18(13-28(14)31(2,29)30)11-15-3-5-16(21)6-4-15/h3-6,14,17-18H,7-13H2,1-2H3,(H3,22,23,24,25)/t14-,18-/m0/s1
InChIKeyCEFNJZNGSTZXAC-KSSFIOAISA-N
MW468.03 g/mol
LogP1.59
Rot. Bonds5

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

3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642270) has the molecular formula C20H30ClN7O2S and a molecular weight of 468.03 g/mol. Its IUPAC name is 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126642270
Molecular FormulaC20H30ClN7O2S
Molecular Weight468.03 g/mol
Exact Mass467.19
IUPAC Name3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESC[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1S(C)(=O)=O
InChIInChI=1S/C20H30ClN7O2S/c1-14-12-27(17-7-9-26(10-8-17)20-23-19(22)24-25-20)18(13-28(14)31(2,29)30)11-15-3-5-16(21)6-4-15/h3-6,14,17-18H,7-13H2,1-2H3,(H3,22,23,24,25)/t14-,18-/m0/s1
InChIKeyCEFNJZNGSTZXAC-KSSFIOAISA-N
XLogP1.59
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.03
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642270) is 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1S(C)(=O)=O.
What is the InChIKey of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is CEFNJZNGSTZXAC-KSSFIOAISA-N. The full InChI is InChI=1S/C20H30ClN7O2S/c1-14-12-27(17-7-9-26(10-8-17)20-23-19(22)24-25-20)18(13-28(14)31(2,29)30)11-15-3-5-16(21)6-4-15/h3-6,14,17-18H,7-13H2,1-2H3,(H3,22,23,24,25)/t14-,18-/m0/s1.
What are the key properties of 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 468.03 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,5S)-2-[(4-chlorophenyl)methyl]-5-methyl-4-methylsulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).