5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H18Cl2F3N5O3 — CID 166299483

IUPAC5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nnc(CN)c1C(=O)NC[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17Cl2N5O.C2HF3O2/c1-22-14(13(6-18)20-21-22)15(23)19-7-8-4-11(8)10-3-2-9(16)5-12(10)17;3-2(4,5)1(6)7/h2-3,5,8,11H,4,6-7,18H2,1H3,(H,19,23);(H,6,7)/t8-,11+;/m0./s1
InChIKeyNHKICJCVRMCSSK-IBYXRORRSA-N
MW468.26 g/mol
LogP2.75
Rot. Bonds5

About 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166299483) has the molecular formula C17H18Cl2F3N5O3 and a molecular weight of 468.26 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166299483
Molecular FormulaC17H18Cl2F3N5O3
Molecular Weight468.26 g/mol
Exact Mass467.07
IUPAC Name5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nnc(CN)c1C(=O)NC[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17Cl2N5O.C2HF3O2/c1-22-14(13(6-18)20-21-22)15(23)19-7-8-4-11(8)10-3-2-9(16)5-12(10)17;3-2(4,5)1(6)7/h2-3,5,8,11H,4,6-7,18H2,1H3,(H,19,23);(H,6,7)/t8-,11+;/m0./s1
InChIKeyNHKICJCVRMCSSK-IBYXRORRSA-N
XLogP2.75
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166299483) is 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1nnc(CN)c1C(=O)NC[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NHKICJCVRMCSSK-IBYXRORRSA-N. The full InChI is InChI=1S/C15H17Cl2N5O.C2HF3O2/c1-22-14(13(6-18)20-21-22)15(23)19-7-8-4-11(8)10-3-2-9(16)5-12(10)17;3-2(4,5)1(6)7/h2-3,5,8,11H,4,6-7,18H2,1H3,(H,19,23);(H,6,7)/t8-,11+;/m0./s1.
What are the key properties of 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[[(1R,2R)-2-(2,4-dichlorophenyl)cyclopropyl]methyl]-3-methyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166299483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).