1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C14H21N7O — CID 95737013

IUPAC1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CCn3cncn3)C2)n1
InChIInChI=1S/C14H21N7O/c1-11-17-12(2)21(18-11)13-4-3-6-19(8-13)14(22)5-7-20-10-15-9-16-20/h9-10,13H,3-8H2,1-2H3/t13-/m1/s1
InChIKeyQTOTURSJWFVQSE-CYBMUJFWSA-N
MW303.37 g/mol
LogP0.74
Rot. Bonds4

About 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 95737013) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID95737013
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CCn3cncn3)C2)n1
InChIInChI=1S/C14H21N7O/c1-11-17-12(2)21(18-11)13-4-3-6-19(8-13)14(22)5-7-20-10-15-9-16-20/h9-10,13H,3-8H2,1-2H3/t13-/m1/s1
InChIKeyQTOTURSJWFVQSE-CYBMUJFWSA-N
XLogP0.74
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
[3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-oxopropyl]urea
CID 95750487
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70772405
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95736887
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 95737051
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
1-[(3S)-3-propoxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95186708
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 24791105
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95737135
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 95737013) is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1nc(C)n([C@@H]2CCCN(C(=O)CCn3cncn3)C2)n1.
What is the InChIKey of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is QTOTURSJWFVQSE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21N7O/c1-11-17-12(2)21(18-11)13-4-3-6-19(8-13)14(22)5-7-20-10-15-9-16-20/h9-10,13H,3-8H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 303.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 95737013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).