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

C14H15BrN4O — CID 94800328

IUPACtrans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1cnnc1CNC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H15BrN4O/c1-19-8-17-18-13(19)7-16-14(20)12-6-11(12)9-3-2-4-10(15)5-9/h2-5,8,11-12H,6-7H2,1H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyMFHHIIYAIGUJEM-NEPJUHHUSA-N
MW335.21 g/mol
LogP2.00
Rot. Bonds4

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

trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 94800328) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID94800328
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Nametrans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
SMILESCn1cnnc1CNC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C14H15BrN4O/c1-19-8-17-18-13(19)7-16-14(20)12-6-11(12)9-3-2-4-10(15)5-9/h2-5,8,11-12H,6-7H2,1H3,(H,16,20)/t11-,12+/m1/s1
InChIKeyMFHHIIYAIGUJEM-NEPJUHHUSA-N
XLogP2.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 82237375
trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 95595207
cis-(1R,2S)-2-(3-bromophenyl)-N-[(2R)-2-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 95155854
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135
2-(3-bromophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 49158091
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
trans-(1R,2R)-2-(3-bromophenyl)-N-(2,5-dimethylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 94816452
cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
CID 94801447
2-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120650416
2-(3-bromophenyl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide
CID 119448623
N-(3-aminopropyl)-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119408418
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide (CID 94800328) is trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is Cn1cnnc1CNC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is MFHHIIYAIGUJEM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-19-8-17-18-13(19)7-16-14(20)12-6-11(12)9-3-2-4-10(15)5-9/h2-5,8,11-12H,6-7H2,1H3,(H,16,20)/t11-,12+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 335.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94800328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).