3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C17H27N7O — CID 72893405

IUPAC3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)CCN)CC1
InChIInChI=1S/C17H27N7O/c1-3-24-15(12-23-11-8-19-13(23)2)20-21-17(24)14-5-9-22(10-6-14)16(25)4-7-18/h8,11,14H,3-7,9-10,12,18H2,1-2H3
InChIKeyVXNKBSBPNFOXKG-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.91
Rot. Bonds6

About 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 72893405) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID72893405
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)CCN)CC1
InChIInChI=1S/C17H27N7O/c1-3-24-15(12-23-11-8-19-13(23)2)20-21-17(24)14-5-9-22(10-6-14)16(25)4-7-18/h8,11,14H,3-7,9-10,12,18H2,1-2H3
InChIKeyVXNKBSBPNFOXKG-UHFFFAOYSA-N
XLogP0.91
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[4-Cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72918546
N-(2-imidazol-1-ylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505813
methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-methyl-3-(1-pyrrolidinyl)propanoyl]piperidine
CID 70752396
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70757583
3-(1H-imidazol-2-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperidine
CID 70763873
1-[2-(dimethylamino)ethyl]-4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrrolidinone
CID 70777043
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 71880820
N,3-bis[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 71915621
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 71931806
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
3-Imidazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72142974

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 72893405) is 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)CCN)CC1.
What is the InChIKey of 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is VXNKBSBPNFOXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-3-24-15(12-23-11-8-19-13(23)2)20-21-17(24)14-5-9-22(10-6-14)16(25)4-7-18/h8,11,14H,3-7,9-10,12,18H2,1-2H3.
What are the key properties of 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 72893405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).