trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

C15H17BrN4O — CID 95595207

IUPACtrans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O/c1-2-20-9-18-19-14(20)8-17-15(21)13-7-12(13)10-3-5-11(16)6-4-10/h3-6,9,12-13H,2,7-8H2,1H3,(H,17,21)/t12-,13+/m1/s1
InChIKeyZQXZFTIWNLDTNC-OLZOCXBDSA-N
MW349.23 g/mol
LogP2.48
Rot. Bonds5

About trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 95595207) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID95595207
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Nametrans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4O/c1-2-20-9-18-19-14(20)8-17-15(21)13-7-12(13)10-3-5-11(16)6-4-10/h3-6,9,12-13H,2,7-8H2,1H3,(H,17,21)/t12-,13+/m1/s1
InChIKeyZQXZFTIWNLDTNC-OLZOCXBDSA-N
XLogP2.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 94800328
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 103813782
2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
CID 47089784
trans-(1R,2R)-2-(4-bromophenyl)-N-(2-ethoxyethyl)cyclopropane-1-carboxamide
CID 94798725
cis-(1R,2S)-2-(4-bromophenyl)-N-methylcyclopropane-1-carboxamide
CID 129348369
cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
CID 94801668
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 19333183
cis-(1S,2R)-2-(4-bromophenyl)-N-ethoxycyclopropane-1-carboxamide
CID 94811517
methyl 3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95271586
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71895452
3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 103813840

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (CID 95595207) is trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is CCn1cnnc1CNC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is ZQXZFTIWNLDTNC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-2-20-9-18-19-14(20)8-17-15(21)13-7-12(13)10-3-5-11(16)6-4-10/h3-6,9,12-13H,2,7-8H2,1H3,(H,17,21)/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95595207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).