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

C15H14ClN5O — CID 2806094

IUPAC3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccccc2)n[nH]1
InChIInChI=1S/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)
InChIKeyKRCUOVZXEJFNAE-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.44
Rot. Bonds5

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

3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 2806094) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID2806094
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC Name3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccccc2)n[nH]1
InChIInChI=1S/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)
InChIKeyKRCUOVZXEJFNAE-UHFFFAOYSA-N
XLogP3.44
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(2-chloro-6-naphthalen-1-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 91827407
3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297734
1H-1,2,4-Triazol-3-amine, 5-(2-trifluoromethoxybenzylamino)-
CID 573278
N,N'-bis(2-methoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2237121
N-{2-[(2,6-dichlorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine
CID 685262
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 4727681
N-{2-[(2-chlorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-3-amine
CID 6492060
3-N-[[2-chloro-6-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297735
3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297736
3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297738
3-N-[[2-chloro-6-(2,4-dibromophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297740
3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297742

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 2806094) is 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccccc2)n[nH]1.
What is the InChIKey of 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KRCUOVZXEJFNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21).
What are the key properties of 3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 315.76 g/mol, XLogP of 3.44, 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-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2806094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).