3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C17H18ClN5O2 — CID 118297752

IUPAC3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(C)ccc1Oc1cccc(Cl)c1CNc1n[nH]c(N)n1
InChIInChI=1S/C17H18ClN5O2/c1-10-6-7-14(15(8-10)24-2)25-13-5-3-4-12(18)11(13)9-20-17-21-16(19)22-23-17/h3-8H,9H2,1-2H3,(H4,19,20,21,22,23)
InChIKeyDVYLSJAJEFZENH-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.76
Rot. Bonds6

About 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297752) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297752
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(C)ccc1Oc1cccc(Cl)c1CNc1n[nH]c(N)n1
InChIInChI=1S/C17H18ClN5O2/c1-10-6-7-14(15(8-10)24-2)25-13-5-3-4-12(18)11(13)9-20-17-21-16(19)22-23-17/h3-8H,9H2,1-2H3,(H4,19,20,21,22,23)
InChIKeyDVYLSJAJEFZENH-UHFFFAOYSA-N
XLogP3.76
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297752) is 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is COc1cc(C)ccc1Oc1cccc(Cl)c1CNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DVYLSJAJEFZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-10-6-7-14(15(8-10)24-2)25-13-5-3-4-12(18)11(13)9-20-17-21-16(19)22-23-17/h3-8H,9H2,1-2H3,(H4,19,20,21,22,23).
What are the key properties of 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 359.82 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).