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

C18H21N5O — CID 851513

IUPACN-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C18H21N5O/c1-2-24-17-9-5-15(6-10-17)11-19-16-7-3-14(4-8-16)12-20-18-21-13-22-23-18/h3-10,13,19H,2,11-12H2,1H3,(H2,20,21,22,23)
InChIKeyPCYSZMJTUNEDQB-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.43
Rot. Bonds8

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

N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 851513) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID851513
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C18H21N5O/c1-2-24-17-9-5-15(6-10-17)11-19-16-7-3-14(4-8-16)12-20-18-21-13-22-23-18/h3-10,13,19H,2,11-12H2,1H3,(H2,20,21,22,23)
InChIKeyPCYSZMJTUNEDQB-UHFFFAOYSA-N
XLogP3.43
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Ethoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662176
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
4-[5-(4-methoxyphenyl)-3,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2921673
N-{5-[(4-methoxybenzyl)amino]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide
CID 6471255
4-[5-(3-methoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 662115
N-{4-[(2-methoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851512
N-(tert-butyl)-2-[2-methoxy-4-({4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino}methyl)phenoxy]acetamide
CID 979428
4-Ethoxy-1-(7-phenyl(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl))benze ne
CID 3266133
2-(4-ethoxyphenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17503019
3-N-[[2-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 155542390
3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
CID 6620940

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 851513) is N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PCYSZMJTUNEDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-24-17-9-5-15(6-10-17)11-19-16-7-3-14(4-8-16)12-20-18-21-13-22-23-18/h3-10,13,19H,2,11-12H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 323.40 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 851513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).