1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one

C13H22N4O — CID 116614448

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C13H22N4O/c1-17-12(15-10-16-17)7-11(18)8-13(9-14)5-3-2-4-6-13/h10H,2-9,14H2,1H3
InChIKeyWAJFBDWMKSZTJN-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.23
Rot. Bonds5

About 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 116614448) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID116614448
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C13H22N4O/c1-17-12(15-10-16-17)7-11(18)8-13(9-14)5-3-2-4-6-13/h10H,2-9,14H2,1H3
InChIKeyWAJFBDWMKSZTJN-UHFFFAOYSA-N
XLogP1.23
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (CID 116614448) is 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one is Cn1ncnc1CC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is WAJFBDWMKSZTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-17-12(15-10-16-17)7-11(18)8-13(9-14)5-3-2-4-6-13/h10H,2-9,14H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 116614448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).