N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide

C19H27Cl2N5O — CID 86813889

IUPACN-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)N(C)CCC(N)C(C)C)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C19H27Cl2N5O/c1-11(2)15(22)9-10-25(5)19(27)17-23-18(12(3)4)26(24-17)16-13(20)7-6-8-14(16)21/h6-8,11-12,15H,9-10,22H2,1-5H3
InChIKeyDDOAGPMNYXIMRO-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.14
Rot. Bonds7

About N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide

N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 86813889) has the molecular formula C19H27Cl2N5O and a molecular weight of 412.37 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID86813889
Molecular FormulaC19H27Cl2N5O
Molecular Weight412.37 g/mol
Exact Mass411.16
IUPAC NameN-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)N(C)CCC(N)C(C)C)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C19H27Cl2N5O/c1-11(2)15(22)9-10-25(5)19(27)17-23-18(12(3)4)26(24-17)16-13(20)7-6-8-14(16)21/h6-8,11-12,15H,9-10,22H2,1-5H3
InChIKeyDDOAGPMNYXIMRO-UHFFFAOYSA-N
XLogP4.14
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 86813889) is N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)N(C)CCC(N)C(C)C)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is DDOAGPMNYXIMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N5O/c1-11(2)15(22)9-10-25(5)19(27)17-23-18(12(3)4)26(24-17)16-13(20)7-6-8-14(16)21/h6-8,11-12,15H,9-10,22H2,1-5H3.
What are the key properties of N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 412.37 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-1-(2,6-dichlorophenyl)-N-methyl-5-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86813889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).