[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone

C17H23ClN6O — CID 30936110

IUPAC[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCC(Cn2cc(CN)nn2)CC1
InChIInChI=1S/C17H23ClN6O/c1-20-16-3-2-13(18)8-15(16)17(25)23-6-4-12(5-7-23)10-24-11-14(9-19)21-22-24/h2-3,8,11-12,20H,4-7,9-10,19H2,1H3
InChIKeyIMZLHRAASPILGV-UHFFFAOYSA-N
MW362.87 g/mol
LogP1.98
Rot. Bonds5

About [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone

[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone (PubChem CID 30936110) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone
PubChem CID30936110
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC Name[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCC(Cn2cc(CN)nn2)CC1
InChIInChI=1S/C17H23ClN6O/c1-20-16-3-2-13(18)8-15(16)17(25)23-6-4-12(5-7-23)10-24-11-14(9-19)21-22-24/h2-3,8,11-12,20H,4-7,9-10,19H2,1H3
InChIKeyIMZLHRAASPILGV-UHFFFAOYSA-N
XLogP1.98
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone?
The IUPAC name of [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone (CID 30936110) is [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone.
What is the SMILES notation for [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone?
The canonical SMILES for [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone is CNc1ccc(Cl)cc1C(=O)N1CCC(Cn2cc(CN)nn2)CC1.
What is the InChIKey of [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone?
The InChIKey is IMZLHRAASPILGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O/c1-20-16-3-2-13(18)8-15(16)17(25)23-6-4-12(5-7-23)10-24-11-14(9-19)21-22-24/h2-3,8,11-12,20H,4-7,9-10,19H2,1H3.
What are the key properties of [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone?
[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone has a molecular weight of 362.87 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-[5-chloro-2-(methylamino)phenyl]methanone is sourced from PubChem (CID 30936110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).