11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

C16H30N6 — CID 56758125

IUPAC11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
SMILESCCn1ncnc1CN1CCCN(C)C2(CCN(C)CC2)C1
InChIInChI=1S/C16H30N6/c1-4-22-15(17-14-18-22)12-21-9-5-8-20(3)16(13-21)6-10-19(2)11-7-16/h14H,4-13H2,1-3H3
InChIKeyDQSYHKNJZPMHCL-UHFFFAOYSA-N
MW306.46 g/mol
LogP0.90
Rot. Bonds3

About 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane (PubChem CID 56758125) has the molecular formula C16H30N6 and a molecular weight of 306.46 g/mol. Its IUPAC name is 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane.

Molecular Properties

Compound Name11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
PubChem CID56758125
Molecular FormulaC16H30N6
Molecular Weight306.46 g/mol
Exact Mass306.25
IUPAC Name11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
SMILESCCn1ncnc1CN1CCCN(C)C2(CCN(C)CC2)C1
InChIInChI=1S/C16H30N6/c1-4-22-15(17-14-18-22)12-21-9-5-8-20(3)16(13-21)6-10-19(2)11-7-16/h14H,4-13H2,1-3H3
InChIKeyDQSYHKNJZPMHCL-UHFFFAOYSA-N
XLogP0.90
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane?
The IUPAC name of 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane (CID 56758125) is 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane.
What is the SMILES notation for 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane?
The canonical SMILES for 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane is CCn1ncnc1CN1CCCN(C)C2(CCN(C)CC2)C1.
What is the InChIKey of 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane?
The InChIKey is DQSYHKNJZPMHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6/c1-4-22-15(17-14-18-22)12-21-9-5-8-20(3)16(13-21)6-10-19(2)11-7-16/h14H,4-13H2,1-3H3.
What are the key properties of 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane?
11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane has a molecular weight of 306.46 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane is sourced from PubChem (CID 56758125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).