4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide

C16H20BrN5O2 — CID 120929273

IUPAC4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ncn(Cc3cccc(Br)c3)n2)CCOCC1
InChIInChI=1S/C16H20BrN5O2/c17-13-3-1-2-12(8-13)9-22-11-19-15(21-22)20-14(23)16(10-18)4-6-24-7-5-16/h1-3,8,11H,4-7,9-10,18H2,(H,20,21,23)
InChIKeyKWNRTKYMOQRIJS-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.78
Rot. Bonds5

About 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide

4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide (PubChem CID 120929273) has the molecular formula C16H20BrN5O2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
PubChem CID120929273
Molecular FormulaC16H20BrN5O2
Molecular Weight394.27 g/mol
Exact Mass393.08
IUPAC Name4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ncn(Cc3cccc(Br)c3)n2)CCOCC1
InChIInChI=1S/C16H20BrN5O2/c17-13-3-1-2-12(8-13)9-22-11-19-15(21-22)20-14(23)16(10-18)4-6-24-7-5-16/h1-3,8,11H,4-7,9-10,18H2,(H,20,21,23)
InChIKeyKWNRTKYMOQRIJS-UHFFFAOYSA-N
XLogP1.78
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929531
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49183473
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
CID 49183675
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119760829
2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
CID 119760835
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide
CID 120942113
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120942112
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
CID 115438925
4-(aminomethyl)-N-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]oxane-4-carboxamide;dihydrochloride
CID 120940634
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide (CID 120929273) is 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide is NCC1(C(=O)Nc2ncn(Cc3cccc(Br)c3)n2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
The InChIKey is KWNRTKYMOQRIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2/c17-13-3-1-2-12(8-13)9-22-11-19-15(21-22)20-14(23)16(10-18)4-6-24-7-5-16/h1-3,8,11H,4-7,9-10,18H2,(H,20,21,23).
What are the key properties of 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 120929273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).