3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol

C20H31ClN6O — CID 145267906

IUPAC3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol
SMILESCO.Nc1nc(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C19H27ClN6.CH4O/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19;1-2/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24);2H,1H3/t17-;/m1./s1
InChIKeyBMXQDQCBJVWERR-UNTBIKODSA-N
MW406.96 g/mol
LogP2.71
Rot. Bonds4

About 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol

3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol (PubChem CID 145267906) has the molecular formula C20H31ClN6O and a molecular weight of 406.96 g/mol. Its IUPAC name is 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol.

Molecular Properties

Compound Name3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol
PubChem CID145267906
Molecular FormulaC20H31ClN6O
Molecular Weight406.96 g/mol
Exact Mass406.22
IUPAC Name3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol
SMILESCO.Nc1nc(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C19H27ClN6.CH4O/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19;1-2/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24);2H,1H3/t17-;/m1./s1
InChIKeyBMXQDQCBJVWERR-UNTBIKODSA-N
XLogP2.71
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 126642089
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183
3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 137397470
2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride
CID 159580943
3-[4-[2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126669628
1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 126669903
3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667770
(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
CID 126668008
3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667866
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765788
3-[4-[(7S,9aR)-7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765771
3-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126642100

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol?
The IUPAC name of 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol (CID 145267906) is 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol.
What is the SMILES notation for 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol?
The canonical SMILES for 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol is CO.Nc1nc(N2CCC(N3CCCC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol?
The InChIKey is BMXQDQCBJVWERR-UNTBIKODSA-N. The full InChI is InChI=1S/C19H27ClN6.CH4O/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19;1-2/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24);2H,1H3/t17-;/m1./s1.
What are the key properties of 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol?
3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol has a molecular weight of 406.96 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol is sourced from PubChem (CID 145267906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).