1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine

C16H21ClN4 — CID 75471776

IUPAC1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
SMILESCCCn1c(C)nnc1CNC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN4/c1-3-9-21-12(2)19-20-15(21)11-18-16(7-8-16)13-5-4-6-14(17)10-13/h4-6,10,18H,3,7-9,11H2,1-2H3
InChIKeyIVOWZEGABMEUDM-UHFFFAOYSA-N
MW304.83 g/mol
LogP3.43
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine

1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine (PubChem CID 75471776) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
PubChem CID75471776
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
SMILESCCCn1c(C)nnc1CNC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN4/c1-3-9-21-12(2)19-20-15(21)11-18-16(7-8-16)13-5-4-6-14(17)10-13/h4-6,10,18H,3,7-9,11H2,1-2H3
InChIKeyIVOWZEGABMEUDM-UHFFFAOYSA-N
XLogP3.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine (CID 75471776) is 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine is CCCn1c(C)nnc1CNC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
The InChIKey is IVOWZEGABMEUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-3-9-21-12(2)19-20-15(21)11-18-16(7-8-16)13-5-4-6-14(17)10-13/h4-6,10,18H,3,7-9,11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine?
1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine has a molecular weight of 304.83 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 75471776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).