3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C15H20ClN5O2 — CID 136741994

IUPAC3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2cc(Cl)ccc2N2CCC(CO)CC2)[nH]1
InChIInChI=1S/C15H20ClN5O2/c16-11-1-2-13(21-5-3-10(9-22)4-6-21)12(7-11)17-8-14-18-15(23)20-19-14/h1-2,7,10,17,22H,3-6,8-9H2,(H2,18,19,20,23)
InChIKeyCDTXVPINGPERFZ-UHFFFAOYSA-N
MW337.81 g/mol
LogP1.57
Rot. Bonds5

About 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136741994) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136741994
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Name3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2cc(Cl)ccc2N2CCC(CO)CC2)[nH]1
InChIInChI=1S/C15H20ClN5O2/c16-11-1-2-13(21-5-3-10(9-22)4-6-21)12(7-11)17-8-14-18-15(23)20-19-14/h1-2,7,10,17,22H,3-6,8-9H2,(H2,18,19,20,23)
InChIKeyCDTXVPINGPERFZ-UHFFFAOYSA-N
XLogP1.57
TPSA97.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136741994) is 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2cc(Cl)ccc2N2CCC(CO)CC2)[nH]1.
What is the InChIKey of 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CDTXVPINGPERFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2/c16-11-1-2-13(21-5-3-10(9-22)4-6-21)12(7-11)17-8-14-18-15(23)20-19-14/h1-2,7,10,17,22H,3-6,8-9H2,(H2,18,19,20,23).
What are the key properties of 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 337.81 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]anilino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136741994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).