N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

C15H21N7O — CID 56718974

IUPACN-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCCc1cnc(N2CCc3nnc(CNC(C)=O)n3CC2)nc1
InChIInChI=1S/C15H21N7O/c1-3-12-8-17-15(18-9-12)21-5-4-13-19-20-14(10-16-11(2)23)22(13)7-6-21/h8-9H,3-7,10H2,1-2H3,(H,16,23)
InChIKeyGCSQJNSIQHYMFP-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.33
Rot. Bonds4

About N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 56718974) has the molecular formula C15H21N7O and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID56718974
Molecular FormulaC15H21N7O
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC NameN-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCCc1cnc(N2CCc3nnc(CNC(C)=O)n3CC2)nc1
InChIInChI=1S/C15H21N7O/c1-3-12-8-17-15(18-9-12)21-5-4-13-19-20-14(10-16-11(2)23)22(13)7-6-21/h8-9H,3-7,10H2,1-2H3,(H,16,23)
InChIKeyGCSQJNSIQHYMFP-UHFFFAOYSA-N
XLogP0.33
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-2-methyl-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
CID 50956110
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71894014
1-[[8-(5-Methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405586
N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 62761008
5-ethyl-N~4~-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 72884057
5-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
CID 72938124
N-(trans-3-{4-methyl-5-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]-4H-1,2,4-triazol-3-yl}cyclobutyl)acetamide
CID 91762926
5-ethyl-2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
CID 95123364
5-ethyl-2-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
CID 95123365
N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
CID 131689134
N-ethyl-5-({4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-1-yl}methyl)pyrimidin-2-amine
CID 139599595

Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 56718974) is N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is CCc1cnc(N2CCc3nnc(CNC(C)=O)n3CC2)nc1.
What is the InChIKey of N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is GCSQJNSIQHYMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O/c1-3-12-8-17-15(18-9-12)21-5-4-13-19-20-14(10-16-11(2)23)22(13)7-6-21/h8-9H,3-7,10H2,1-2H3,(H,16,23).
What are the key properties of N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 315.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-ethylpyrimidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 56718974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).