N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine

C16H21ClN4 — CID 79431064

IUPACN-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
SMILESCCn1ncnc1CC(CNC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4/c1-2-21-16(19-11-20-21)9-13(10-18-15-7-8-15)12-3-5-14(17)6-4-12/h3-6,11,13,15,18H,2,7-10H2,1H3
InChIKeyZHVLUANVHIYECR-UHFFFAOYSA-N
MW304.83 g/mol
LogP3.03
Rot. Bonds7

About N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine

N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine (PubChem CID 79431064) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
PubChem CID79431064
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC NameN-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
SMILESCCn1ncnc1CC(CNC1CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4/c1-2-21-16(19-11-20-21)9-13(10-18-15-7-8-15)12-3-5-14(17)6-4-12/h3-6,11,13,15,18H,2,7-10H2,1H3
InChIKeyZHVLUANVHIYECR-UHFFFAOYSA-N
XLogP3.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11433053, Example 14
CID 148336466
1-[1-(4-Chlorophenyl)propan-2-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 45827921
1-[[1-(4-Chlorophenyl)cyclopropyl]methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53603855
1-[1-(3-Chlorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 75374777
2-[(4-Chlorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-amine
CID 57551272
1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 75471776
1-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 96537514
(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97323162
(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
CID 97334247
1-[(S)-(4-chlorophenyl)-cyclobutylmethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97597588
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 99833145
(2R)-N-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethyl]-2-phenylpropan-1-amine
CID 100687252

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine?
The IUPAC name of N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine (CID 79431064) is N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine.
What is the SMILES notation for N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine?
The canonical SMILES for N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine is CCn1ncnc1CC(CNC1CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine?
The InChIKey is ZHVLUANVHIYECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-2-21-16(19-11-20-21)9-13(10-18-15-7-8-15)12-3-5-14(17)6-4-12/h3-6,11,13,15,18H,2,7-10H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine?
N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine has a molecular weight of 304.83 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine is sourced from PubChem (CID 79431064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).