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

C19H16ClN5O — CID 118297734

IUPAC3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C19H16ClN5O/c20-16-6-3-7-17(15(16)11-22-19-23-18(21)24-25-19)26-14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H4,21,22,23,24,25)
InChIKeyHPOREVJOPMPYMP-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.60
Rot. Bonds5

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

3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297734) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297734
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C19H16ClN5O/c20-16-6-3-7-17(15(16)11-22-19-23-18(21)24-25-19)26-14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H4,21,22,23,24,25)
InChIKeyHPOREVJOPMPYMP-UHFFFAOYSA-N
XLogP4.60
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.60
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-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297734) is 3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of 3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is HPOREVJOPMPYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c20-16-6-3-7-17(15(16)11-22-19-23-18(21)24-25-19)26-14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H4,21,22,23,24,25).
What are the key properties of 3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 365.82 g/mol, XLogP of 4.60, 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-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).