N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C24H25N5O2 — CID 979433

IUPACN-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H25N5O2/c1-30-23-13-20(9-12-22(23)31-16-19-5-3-2-4-6-19)15-25-21-10-7-18(8-11-21)14-26-24-27-17-28-29-24/h2-13,17,25H,14-16H2,1H3,(H2,26,27,28,29)
InChIKeyRUVLVBOFYAGATG-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.62
Rot. Bonds10

About N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 979433) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID979433
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H25N5O2/c1-30-23-13-20(9-12-22(23)31-16-19-5-3-2-4-6-19)15-25-21-10-7-18(8-11-21)14-26-24-27-17-28-29-24/h2-13,17,25H,14-16H2,1H3,(H2,26,27,28,29)
InChIKeyRUVLVBOFYAGATG-UHFFFAOYSA-N
XLogP4.62
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 979433) is N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is COc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is RUVLVBOFYAGATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-30-23-13-20(9-12-22(23)31-16-19-5-3-2-4-6-19)15-25-21-10-7-18(8-11-21)14-26-24-27-17-28-29-24/h2-13,17,25H,14-16H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 415.50 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 979433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).