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

C23H23N5O — CID 979430

IUPACN-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESc1ccc(COc2ccc(CNc3ccc(CNc4ncn[nH]4)cc3)cc2)cc1
InChIInChI=1S/C23H23N5O/c1-2-4-20(5-3-1)16-29-22-12-8-19(9-13-22)14-24-21-10-6-18(7-11-21)15-25-23-26-17-27-28-23/h1-13,17,24H,14-16H2,(H2,25,26,27,28)
InChIKeyQPVHQQKCGDFPQA-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.61
Rot. Bonds9

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

N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 979430) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID979430
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC NameN-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESc1ccc(COc2ccc(CNc3ccc(CNc4ncn[nH]4)cc3)cc2)cc1
InChIInChI=1S/C23H23N5O/c1-2-4-20(5-3-1)16-29-22-12-8-19(9-13-22)14-24-21-10-6-18(7-11-21)15-25-23-26-17-27-28-23/h1-13,17,24H,14-16H2,(H2,25,26,27,28)
InChIKeyQPVHQQKCGDFPQA-UHFFFAOYSA-N
XLogP4.61
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-{[4-(benzyloxy)-3-chloro-5-methoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979426
N-(4-{[4-(benzyloxy)-3-methoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979433
N-(4-{[4-(benzyloxy)-3-ethoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 2219220
N-{4-[(2-methoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851512
N-{4-[(4-ethoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851513
N-(tert-butyl)-2-[2-methoxy-4-({4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino}methyl)phenoxy]acetamide
CID 979428
3-N-[[2-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 155542390
4-(7-(4-methoxyphenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N,N-dimethylaniline
CID 4309474
4-[(4-Benzyloxy-3-fluoro-benzyl)-[1,2,4]triazol-4-yl-amino]-benzonitrile
CID 21976895
1-(3-Fluorophenyl)-4-[4-[4-(1,2,4-triazol-1-ylmethyl)phenoxy]butyl]piperazine
CID 44538659
3-N-[3-methyl-4-(4-piperidin-4-yloxyphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470626
4-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(trifluoromethyl)aniline
CID 155088027

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 979430) is N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is c1ccc(COc2ccc(CNc3ccc(CNc4ncn[nH]4)cc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is QPVHQQKCGDFPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-2-4-20(5-3-1)16-29-22-12-8-19(9-13-22)14-24-21-10-6-18(7-11-21)15-25-23-26-17-27-28-23/h1-13,17,24H,14-16H2,(H2,25,26,27,28).
What are the key properties of N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 385.47 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 979430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).