2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol

C17H25ClN6O — CID 122602556

IUPAC2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol
SMILESCN(C1CCN(c2n[nH]c(N)n2)CC1)C(CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN6O/c1-23(15(11-25)10-12-2-4-13(18)5-3-12)14-6-8-24(9-7-14)17-20-16(19)21-22-17/h2-5,14-15,25H,6-11H2,1H3,(H3,19,20,21,22)
InChIKeyBMSGSCGXAKGXOQ-UHFFFAOYSA-N
MW364.88 g/mol
LogP1.54
Rot. Bonds6

About 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol

2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol (PubChem CID 122602556) has the molecular formula C17H25ClN6O and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol.

Molecular Properties

Compound Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol
PubChem CID122602556
Molecular FormulaC17H25ClN6O
Molecular Weight364.88 g/mol
Exact Mass364.18
IUPAC Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol
SMILESCN(C1CCN(c2n[nH]c(N)n2)CC1)C(CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN6O/c1-23(15(11-25)10-12-2-4-13(18)5-3-12)14-6-8-24(9-7-14)17-20-16(19)21-22-17/h2-5,14-15,25H,6-11H2,1H3,(H3,19,20,21,22)
InChIKeyBMSGSCGXAKGXOQ-UHFFFAOYSA-N
XLogP1.54
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol?
The IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol (CID 122602556) is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol.
What is the SMILES notation for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol?
The canonical SMILES for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol is CN(C1CCN(c2n[nH]c(N)n2)CC1)C(CO)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol?
The InChIKey is BMSGSCGXAKGXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6O/c1-23(15(11-25)10-12-2-4-13(18)5-3-12)14-6-8-24(9-7-14)17-20-16(19)21-22-17/h2-5,14-15,25H,6-11H2,1H3,(H3,19,20,21,22).
What are the key properties of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol?
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol has a molecular weight of 364.88 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol is sourced from PubChem (CID 122602556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).