benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride

C16H23Cl2N5O2 — CID 126807632

IUPACbenzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride
SMILESCl.Cl.O=C(NCc1nc(C2CCNCC2)n[nH]1)OCc1ccccc1
InChIInChI=1S/C16H21N5O2.2ClH/c22-16(23-11-12-4-2-1-3-5-12)18-10-14-19-15(21-20-14)13-6-8-17-9-7-13;;/h1-5,13,17H,6-11H2,(H,18,22)(H,19,20,21);2*1H
InChIKeyRYABDUTVVRDIAP-UHFFFAOYSA-N
MW388.30 g/mol
LogP2.54
Rot. Bonds5

About benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride

benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride (PubChem CID 126807632) has the molecular formula C16H23Cl2N5O2 and a molecular weight of 388.30 g/mol. Its IUPAC name is benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride.

Molecular Properties

Compound Namebenzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride
PubChem CID126807632
Molecular FormulaC16H23Cl2N5O2
Molecular Weight388.30 g/mol
Exact Mass387.12
IUPAC Namebenzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride
SMILESCl.Cl.O=C(NCc1nc(C2CCNCC2)n[nH]1)OCc1ccccc1
InChIInChI=1S/C16H21N5O2.2ClH/c22-16(23-11-12-4-2-1-3-5-12)18-10-14-19-15(21-20-14)13-6-8-17-9-7-13;;/h1-5,13,17H,6-11H2,(H,18,22)(H,19,20,21);2*1H
InChIKeyRYABDUTVVRDIAP-UHFFFAOYSA-N
XLogP2.54
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-benzyl 1-(5-phenyl-1H-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentylcarbamate
CID 25217288
benzyl 4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91618246
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(2-phenylmethoxyethyl)piperidine
CID 129606716
benzyl N-[[3-[1-(2-methoxyethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 132315704
Benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carboxylate;2,2,2-trifluoroacetate
CID 68975417
benzyl N-[[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362592
benzyl N-[(4-formamido-1,2,4-triazol-3-yl)methyl]carbamate
CID 13905997
Benzyl [(5-methyl-1 h-1,2,4-triazol-3-yl)methyl]carbamate
CID 129876820
Benzyl ((6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 121194260
benzyl N-[[(6R)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 129529418
benzyl N-[[(6S)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 129529419
tert-butyl (2R,4S)-2-[3-({[(benzyloxy)carbonyl](methyl)amino}methyl)-1H-1,2,4-triazol-5-yl]-4-fluoropyrrolidine-1-carboxylate
CID 165935940

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride?
The IUPAC name of benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride (CID 126807632) is benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride.
What is the SMILES notation for benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride?
The canonical SMILES for benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride is Cl.Cl.O=C(NCc1nc(C2CCNCC2)n[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride?
The InChIKey is RYABDUTVVRDIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.2ClH/c22-16(23-11-12-4-2-1-3-5-12)18-10-14-19-15(21-20-14)13-6-8-17-9-7-13;;/h1-5,13,17H,6-11H2,(H,18,22)(H,19,20,21);2*1H.
What are the key properties of benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride?
benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride has a molecular weight of 388.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3-piperidin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate;dihydrochloride is sourced from PubChem (CID 126807632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).