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

C16H13ClF3N5O2 — CID 118297742

IUPAC3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(OC(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C16H13ClF3N5O2/c17-12-2-1-3-13(11(12)8-22-15-23-14(21)24-25-15)26-9-4-6-10(7-5-9)27-16(18,19)20/h1-7H,8H2,(H4,21,22,23,24,25)
InChIKeyCLCXHWDKOZANQJ-UHFFFAOYSA-N
MW399.76 g/mol
LogP4.34
Rot. Bonds6

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

3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297742) has the molecular formula C16H13ClF3N5O2 and a molecular weight of 399.76 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297742
Molecular FormulaC16H13ClF3N5O2
Molecular Weight399.76 g/mol
Exact Mass399.07
IUPAC Name3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(OC(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C16H13ClF3N5O2/c17-12-2-1-3-13(11(12)8-22-15-23-14(21)24-25-15)26-9-4-6-10(7-5-9)27-16(18,19)20/h1-7H,8H2,(H4,21,22,23,24,25)
InChIKeyCLCXHWDKOZANQJ-UHFFFAOYSA-N
XLogP4.34
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 54.34
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-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297742) is 3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc(OC(F)(F)F)cc2)n[nH]1.
What is the InChIKey of 3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CLCXHWDKOZANQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O2/c17-12-2-1-3-13(11(12)8-22-15-23-14(21)24-25-15)26-9-4-6-10(7-5-9)27-16(18,19)20/h1-7H,8H2,(H4,21,22,23,24,25).
What are the key properties of 3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 399.76 g/mol, XLogP of 4.34, 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-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).