N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine

C14H18N4O — CID 167902441

IUPACN-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine
SMILESCOC1(CNCc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C14H18N4O/c1-19-14(7-8-14)10-15-9-13-17-16-11-18(13)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3
InChIKeyLVPLULBBJPWGAO-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.54
Rot. Bonds6

About N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine

N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine (PubChem CID 167902441) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine
PubChem CID167902441
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine
SMILESCOC1(CNCc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C14H18N4O/c1-19-14(7-8-14)10-15-9-13-17-16-11-18(13)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3
InChIKeyLVPLULBBJPWGAO-UHFFFAOYSA-N
XLogP1.54
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 71779094
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]propyl]cyclobutan-1-ol
CID 154772565
2-methoxy-2-(oxan-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 126828254
2-methoxy-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 53497973
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 119291922
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119291921
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111852642
1-(1-tert-butylpyrazol-4-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 86808183
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 111722316
methyl 1-[N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254453
3-[(4-methoxyphenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393487
tert-butyl 2-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 154755120

Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine (CID 167902441) is N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine is COC1(CNCc2nncn2-c2ccccc2)CC1.
What is the InChIKey of N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is LVPLULBBJPWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-19-14(7-8-14)10-15-9-13-17-16-11-18(13)12-5-3-2-4-6-12/h2-6,11,15H,7-10H2,1H3.
What are the key properties of N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine?
N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 258.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 167902441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).