2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol

C12H23N5O — CID 55205984

IUPAC2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESCc1nnc(CN2CCCN(CCO)CC2)n1C
InChIInChI=1S/C12H23N5O/c1-11-13-14-12(15(11)2)10-17-5-3-4-16(6-7-17)8-9-18/h18H,3-10H2,1-2H3
InChIKeyIAVYPGIFRYDVMA-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.38
Rot. Bonds4

About 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 55205984) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol
PubChem CID55205984
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESCc1nnc(CN2CCCN(CCO)CC2)n1C
InChIInChI=1S/C12H23N5O/c1-11-13-14-12(15(11)2)10-17-5-3-4-16(6-7-17)8-9-18/h18H,3-10H2,1-2H3
InChIKeyIAVYPGIFRYDVMA-UHFFFAOYSA-N
XLogP-0.38
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 110912831
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4-diethylazepane
CID 99830650
4-cyclopropylidene-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 121184292
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
CID 155980491
2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
CID 47543592
(1R)-2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 95322228
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 163356129
2-[4-[(1-cyclopropyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanol
CID 63312298
N-cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 49442005
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-piperidin-4-yloxyethanone
CID 167883829
(3R)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperazine
CID 104975402
2-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 65416998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol (CID 55205984) is 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol is Cc1nnc(CN2CCCN(CCO)CC2)n1C.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is IAVYPGIFRYDVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-11-13-14-12(15(11)2)10-17-5-3-4-16(6-7-17)8-9-18/h18H,3-10H2,1-2H3.
What are the key properties of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 253.35 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 55205984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).