1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride

C17H22Cl2N8 — CID 167874694

IUPAC1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2cn(Cc3ccc(Cl)cc3-n3cncn3)nn2)C1
InChIInChI=1S/C17H21ClN8.ClH/c18-14-4-3-13(17(6-14)26-12-20-11-21-26)7-25-10-16(22-23-25)9-24-5-1-2-15(19)8-24;/h3-4,6,10-12,15H,1-2,5,7-9,19H2;1H
InChIKeyMCDDKTPEXNKFSZ-UHFFFAOYSA-N
MW409.33 g/mol
LogP1.91
Rot. Bonds5

About 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride

1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride (PubChem CID 167874694) has the molecular formula C17H22Cl2N8 and a molecular weight of 409.33 g/mol. Its IUPAC name is 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride
PubChem CID167874694
Molecular FormulaC17H22Cl2N8
Molecular Weight409.33 g/mol
Exact Mass408.13
IUPAC Name1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2cn(Cc3ccc(Cl)cc3-n3cncn3)nn2)C1
InChIInChI=1S/C17H21ClN8.ClH/c18-14-4-3-13(17(6-14)26-12-20-11-21-26)7-25-10-16(22-23-25)9-24-5-1-2-15(19)8-24;/h3-4,6,10-12,15H,1-2,5,7-9,19H2;1H
InChIKeyMCDDKTPEXNKFSZ-UHFFFAOYSA-N
XLogP1.91
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride with MolForge

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Related Compounds

3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol
CID 154843583
1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine
CID 167916388
(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846056
(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide
CID 124887695
2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 114862348
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole
CID 125420250
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine
CID 120836992
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 120834763
(3R)-1-[(2-chlorothiophen-3-yl)methyl]piperidin-3-amine;hydrochloride
CID 120845906
(3S)-1-(pyridin-2-ylmethyl)piperidin-3-amine
CID 39221497

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride?
The IUPAC name of 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride (CID 167874694) is 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride is Cl.NC1CCCN(Cc2cn(Cc3ccc(Cl)cc3-n3cncn3)nn2)C1.
What is the InChIKey of 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride?
The InChIKey is MCDDKTPEXNKFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8.ClH/c18-14-4-3-13(17(6-14)26-12-20-11-21-26)7-25-10-16(22-23-25)9-24-5-1-2-15(19)8-24;/h3-4,6,10-12,15H,1-2,5,7-9,19H2;1H.
What are the key properties of 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride?
1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride has a molecular weight of 409.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 167874694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).