3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one

C17H30N4O2 — CID 136588628

IUPAC3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C[C@@H]2CCCC[C@@H]2NCC2(O)CCCCC2)n[nH]c1=O
InChIInChI=1S/C17H30N4O2/c1-21-15(19-20-16(21)22)11-13-7-3-4-8-14(13)18-12-17(23)9-5-2-6-10-17/h13-14,18,23H,2-12H2,1H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyCLQNKHAVZOKQFX-KBPBESRZSA-N
MW322.45 g/mol
LogP1.49
Rot. Bonds5

About 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 136588628) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID136588628
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(C[C@@H]2CCCC[C@@H]2NCC2(O)CCCCC2)n[nH]c1=O
InChIInChI=1S/C17H30N4O2/c1-21-15(19-20-16(21)22)11-13-7-3-4-8-14(13)18-12-17(23)9-5-2-6-10-17/h13-14,18,23H,2-12H2,1H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyCLQNKHAVZOKQFX-KBPBESRZSA-N
XLogP1.49
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 136588628) is 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(C[C@@H]2CCCC[C@@H]2NCC2(O)CCCCC2)n[nH]c1=O.
What is the InChIKey of 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is CLQNKHAVZOKQFX-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-21-15(19-20-16(21)22)11-13-7-3-4-8-14(13)18-12-17(23)9-5-2-6-10-17/h13-14,18,23H,2-12H2,1H3,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 322.45 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-[(1-hydroxycyclohexyl)methylamino]cyclohexyl]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136588628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).