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

C12H17N7O2 — CID 167930673

IUPAC1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1nc(C2CN(C(=O)CCn3cncn3)CCO2)n[nH]1
InChIInChI=1S/C12H17N7O2/c1-9-15-12(17-16-9)10-6-18(4-5-21-10)11(20)2-3-19-8-13-7-14-19/h7-8,10H,2-6H2,1H3,(H,15,16,17)
InChIKeyYTKNVKMOLZXLRM-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.31
Rot. Bonds4

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

1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 167930673) has the molecular formula C12H17N7O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID167930673
Molecular FormulaC12H17N7O2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1nc(C2CN(C(=O)CCn3cncn3)CCO2)n[nH]1
InChIInChI=1S/C12H17N7O2/c1-9-15-12(17-16-9)10-6-18(4-5-21-10)11(20)2-3-19-8-13-7-14-19/h7-8,10H,2-6H2,1H3,(H,15,16,17)
InChIKeyYTKNVKMOLZXLRM-UHFFFAOYSA-N
XLogP-0.31
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 97059571
2-(cyclopropylmethoxy)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 167785665
1-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 136525112
1-[2-(1-aminoethyl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 81484438
2-[4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-2-yl]acetic acid
CID 66421547
2-(6-methyl-3-pyridinyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 97006454
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119897738
1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95180594
2-ethyl-6-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]pyridazin-3-one
CID 95779711
(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride
CID 119897734
(2,4-dimethyl-1,3-thiazol-5-yl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96511624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 167930673) is 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1nc(C2CN(C(=O)CCn3cncn3)CCO2)n[nH]1.
What is the InChIKey of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is YTKNVKMOLZXLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O2/c1-9-15-12(17-16-9)10-6-18(4-5-21-10)11(20)2-3-19-8-13-7-14-19/h7-8,10H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 291.31 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 167930673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).