1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide

C18H26BrN5O — CID 55874451

IUPAC1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCN(C(C)C)C(C)C)nnn1-c1cccc(Br)c1
InChIInChI=1S/C18H26BrN5O/c1-12(2)23(13(3)4)10-9-20-18(25)17-14(5)24(22-21-17)16-8-6-7-15(19)11-16/h6-8,11-13H,9-10H2,1-5H3,(H,20,25)
InChIKeyWLLMOAONZZZUDH-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.19
Rot. Bonds7

About 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide (PubChem CID 55874451) has the molecular formula C18H26BrN5O and a molecular weight of 408.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
PubChem CID55874451
Molecular FormulaC18H26BrN5O
Molecular Weight408.34 g/mol
Exact Mass407.13
IUPAC Name1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCN(C(C)C)C(C)C)nnn1-c1cccc(Br)c1
InChIInChI=1S/C18H26BrN5O/c1-12(2)23(13(3)4)10-9-20-18(25)17-14(5)24(22-21-17)16-8-6-7-15(19)11-16/h6-8,11-13H,9-10H2,1-5H3,(H,20,25)
InChIKeyWLLMOAONZZZUDH-UHFFFAOYSA-N
XLogP3.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide (CID 55874451) is 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCN(C(C)C)C(C)C)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is WLLMOAONZZZUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O/c1-12(2)23(13(3)4)10-9-20-18(25)17-14(5)24(22-21-17)16-8-6-7-15(19)11-16/h6-8,11-13H,9-10H2,1-5H3,(H,20,25).
What are the key properties of 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55874451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).