4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one

C16H25N5O — CID 50957692

IUPAC4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(Cc2n[nH]c(=O)n2CC2CCCCC2)c(C)c1C
InChIInChI=1S/C16H25N5O/c1-11-12(2)19-21(13(11)3)10-15-17-18-16(22)20(15)9-14-7-5-4-6-8-14/h14H,4-10H2,1-3H3,(H,18,22)
InChIKeyYTCHLQIENHPXHP-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.32
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one

4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50957692) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID50957692
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1nn(Cc2n[nH]c(=O)n2CC2CCCCC2)c(C)c1C
InChIInChI=1S/C16H25N5O/c1-11-12(2)19-21(13(11)3)10-15-17-18-16(22)20(15)9-14-7-5-4-6-8-14/h14H,4-10H2,1-3H3,(H,18,22)
InChIKeyYTCHLQIENHPXHP-UHFFFAOYSA-N
XLogP2.32
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one (CID 50957692) is 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one is Cc1nn(Cc2n[nH]c(=O)n2CC2CCCCC2)c(C)c1C.
What is the InChIKey of 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YTCHLQIENHPXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-11-12(2)19-21(13(11)3)10-15-17-18-16(22)20(15)9-14-7-5-4-6-8-14/h14H,4-10H2,1-3H3,(H,18,22).
What are the key properties of 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one?
4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 303.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50957692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).