3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane

C16H31ClN6 — CID 176704347

IUPAC3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane
SMILESCC.CC.CC1N=C(c2nn3c(c2Cl)CN(C)CCC3)N(C)N1
InChIInChI=1S/C12H19ClN6.2C2H6/c1-8-14-12(18(3)15-8)11-10(13)9-7-17(2)5-4-6-19(9)16-11;2*1-2/h8,15H,4-7H2,1-3H3;2*1-2H3
InChIKeyPGFYAOWLLYTONJ-UHFFFAOYSA-N
MW342.92 g/mol
LogP2.97
Rot. Bonds1

About 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane

3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane (PubChem CID 176704347) has the molecular formula C16H31ClN6 and a molecular weight of 342.92 g/mol. Its IUPAC name is 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane.

Molecular Properties

Compound Name3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane
PubChem CID176704347
Molecular FormulaC16H31ClN6
Molecular Weight342.92 g/mol
Exact Mass342.23
IUPAC Name3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane
SMILESCC.CC.CC1N=C(c2nn3c(c2Cl)CN(C)CCC3)N(C)N1
InChIInChI=1S/C12H19ClN6.2C2H6/c1-8-14-12(18(3)15-8)11-10(13)9-7-17(2)5-4-6-19(9)16-11;2*1-2/h8,15H,4-7H2,1-3H3;2*1-2H3
InChIKeyPGFYAOWLLYTONJ-UHFFFAOYSA-N
XLogP2.97
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 176703892
(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 176920857
3-chloro-5-methyl-2-(1-methylbenzimidazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane;1-methyl-2,3,6,7-tetrahydroazepine
CID 170601400
(3-aminopyrrolidin-1-yl)-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone;ethane
CID 178025444
5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 123852001
(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 169145873
1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine;ethane
CID 169145503
3-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;(E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 177033470
formaldehyde;5-methyl-2-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 177033704
tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170523934
ethane;(2R)-1,2,4-trimethyl-1,4-diazepane
CID 142347964
3-chloro-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 82653371

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane?
The IUPAC name of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane (CID 176704347) is 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane.
What is the SMILES notation for 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane?
The canonical SMILES for 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane is CC.CC.CC1N=C(c2nn3c(c2Cl)CN(C)CCC3)N(C)N1.
What is the InChIKey of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane?
The InChIKey is PGFYAOWLLYTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6.2C2H6/c1-8-14-12(18(3)15-8)11-10(13)9-7-17(2)5-4-6-19(9)16-11;2*1-2/h8,15H,4-7H2,1-3H3;2*1-2H3.
What are the key properties of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane?
3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane has a molecular weight of 342.92 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;ethane is sourced from PubChem (CID 176704347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).