N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine

C17H25ClN4O — CID 11450550

IUPACN-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C)CC
InChIInChI=1S/C17H25ClN4O/c1-6-10-22(12(3)7-2)17-19-16(21(4)20-17)14-9-8-13(18)11-15(14)23-5/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyZYUATXVKZMNUNB-UHFFFAOYSA-N
MW336.87 g/mol
LogP4.16
Rot. Bonds7

About N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine

N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11450550) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID11450550
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC NameN-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C)CC
InChIInChI=1S/C17H25ClN4O/c1-6-10-22(12(3)7-2)17-19-16(21(4)20-17)14-9-8-13(18)11-15(14)23-5/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyZYUATXVKZMNUNB-UHFFFAOYSA-N
XLogP4.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine (CID 11450550) is N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine is CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C)CC.
What is the InChIKey of N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is ZYUATXVKZMNUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/c1-6-10-22(12(3)7-2)17-19-16(21(4)20-17)14-9-8-13(18)11-15(14)23-5/h8-9,11-12H,6-7,10H2,1-5H3.
What are the key properties of N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine?
N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 336.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11450550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).