1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine

C14H16Cl2N4 — CID 122146842

IUPAC1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
SMILESCCn1ncnc1CNC1(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N4/c1-2-20-13(17-9-19-20)8-18-14(5-6-14)10-3-4-11(15)12(16)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyUUCWOKWGUBYHNE-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.38
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine

1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine (PubChem CID 122146842) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
PubChem CID122146842
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
SMILESCCn1ncnc1CNC1(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2N4/c1-2-20-13(17-9-19-20)8-18-14(5-6-14)10-3-4-11(15)12(16)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3
InChIKeyUUCWOKWGUBYHNE-UHFFFAOYSA-N
XLogP3.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine (CID 122146842) is 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine is CCn1ncnc1CNC1(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The InChIKey is UUCWOKWGUBYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4/c1-2-20-13(17-9-19-20)8-18-14(5-6-14)10-3-4-11(15)12(16)7-10/h3-4,7,9,18H,2,5-6,8H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine has a molecular weight of 311.22 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 122146842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).