4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C22H32N6O2 — CID 157013501

IUPAC4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCCn1cnnc1CN1CCCNC(=O)CCC(c2ccccc2)CCNC(=O)C1
InChIInChI=1S/C22H32N6O2/c1-2-28-17-25-26-20(28)15-27-14-6-12-23-21(29)10-9-19(11-13-24-22(30)16-27)18-7-4-3-5-8-18/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,23,29)(H,24,30)
InChIKeyGTLQVCIWXMOZCU-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.69
Rot. Bonds4

About 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 157013501) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID157013501
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCCn1cnnc1CN1CCCNC(=O)CCC(c2ccccc2)CCNC(=O)C1
InChIInChI=1S/C22H32N6O2/c1-2-28-17-25-26-20(28)15-27-14-6-12-23-21(29)10-9-19(11-13-24-22(30)16-27)18-7-4-3-5-8-18/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,23,29)(H,24,30)
InChIKeyGTLQVCIWXMOZCU-UHFFFAOYSA-N
XLogP1.69
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 157013501) is 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is CCn1cnnc1CN1CCCNC(=O)CCC(c2ccccc2)CCNC(=O)C1.
What is the InChIKey of 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is GTLQVCIWXMOZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-2-28-17-25-26-20(28)15-27-14-6-12-23-21(29)10-9-19(11-13-24-22(30)16-27)18-7-4-3-5-8-18/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,23,29)(H,24,30).
What are the key properties of 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 412.54 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 157013501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).