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

C17H18ClN5O — CID 118297753

IUPAC3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)c1C
InChIInChI=1S/C17H18ClN5O/c1-10-5-3-7-14(11(10)2)24-15-8-4-6-13(18)12(15)9-20-17-21-16(19)22-23-17/h3-8H,9H2,1-2H3,(H4,19,20,21,22,23)
InChIKeyVSGTZLGWVMIWBB-UHFFFAOYSA-N
MW343.82 g/mol
LogP4.06
Rot. Bonds5

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

3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297753) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297753
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)c1C
InChIInChI=1S/C17H18ClN5O/c1-10-5-3-7-14(11(10)2)24-15-8-4-6-13(18)12(15)9-20-17-21-16(19)22-23-17/h3-8H,9H2,1-2H3,(H4,19,20,21,22,23)
InChIKeyVSGTZLGWVMIWBB-UHFFFAOYSA-N
XLogP4.06
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297753) is 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Cc1cccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)c1C.
What is the InChIKey of 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VSGTZLGWVMIWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-10-5-3-7-14(11(10)2)24-15-8-4-6-13(18)12(15)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-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 343.82 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).