[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride

C13H22ClN5O2 — CID 163334956

IUPAC[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.N[C@H]1C[C@H](C(=O)N2CCC(n3cnnc3)CC2)C[C@@H]1O
InChIInChI=1S/C13H21N5O2.ClH/c14-11-5-9(6-12(11)19)13(20)17-3-1-10(2-4-17)18-7-15-16-8-18;/h7-12,19H,1-6,14H2;1H/t9-,11-,12-;/m0./s1
InChIKeyWJZAYKXBGNXLLJ-LBRAPMIBSA-N
MW315.81 g/mol
LogP-0.04
Rot. Bonds2

About [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride

[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 163334956) has the molecular formula C13H22ClN5O2 and a molecular weight of 315.81 g/mol. Its IUPAC name is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID163334956
Molecular FormulaC13H22ClN5O2
Molecular Weight315.81 g/mol
Exact Mass315.15
IUPAC Name[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.N[C@H]1C[C@H](C(=O)N2CCC(n3cnnc3)CC2)C[C@@H]1O
InChIInChI=1S/C13H21N5O2.ClH/c14-11-5-9(6-12(11)19)13(20)17-3-1-10(2-4-17)18-7-15-16-8-18;/h7-12,19H,1-6,14H2;1H/t9-,11-,12-;/m0./s1
InChIKeyWJZAYKXBGNXLLJ-LBRAPMIBSA-N
XLogP-0.04
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride (CID 163334956) is [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride is Cl.N[C@H]1C[C@H](C(=O)N2CCC(n3cnnc3)CC2)C[C@@H]1O.
What is the InChIKey of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is WJZAYKXBGNXLLJ-LBRAPMIBSA-N. The full InChI is InChI=1S/C13H21N5O2.ClH/c14-11-5-9(6-12(11)19)13(20)17-3-1-10(2-4-17)18-7-15-16-8-18;/h7-12,19H,1-6,14H2;1H/t9-,11-,12-;/m0./s1.
What are the key properties of [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride?
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 315.81 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 163334956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).