1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine

C21H22N4O — CID 21180455

IUPAC1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESC#CCn1nc(-c2cccc(CN(C)C)c2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N4O/c1-5-13-25-21(17-9-11-19(26-4)12-10-17)22-20(23-25)18-8-6-7-16(14-18)15-24(2)3/h1,6-12,14H,13,15H2,2-4H3
InChIKeySRVGZWMVBWYWOJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.32
Rot. Bonds6

About 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine

1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 21180455) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID21180455
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESC#CCn1nc(-c2cccc(CN(C)C)c2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H22N4O/c1-5-13-25-21(17-9-11-19(26-4)12-10-17)22-20(23-25)18-8-6-7-16(14-18)15-24(2)3/h1,6-12,14H,13,15H2,2-4H3
InChIKeySRVGZWMVBWYWOJ-UHFFFAOYSA-N
XLogP3.32
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

2-[3-[3-[(dimethylamino)methyl]phenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]acetic acid;hydrochloride
CID 159181551
1-[3-[5-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 21180265
N-[[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]-N-methylethanamine
CID 21180315
3-[1-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
CID 21180361
3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
CID 21180395
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid
CID 82039458
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182542
1-methoxy-4-[3-(thionitrosomethyl)phenyl]benzene
CID 174476186
3-(4-methoxyphenyl)-4-prop-2-ynyl-1,2,4-oxadiazol-5-one
CID 117060179

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine (CID 21180455) is 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine is C#CCn1nc(-c2cccc(CN(C)C)c2)nc1-c1ccc(OC)cc1.
What is the InChIKey of 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is SRVGZWMVBWYWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-5-13-25-21(17-9-11-19(26-4)12-10-17)22-20(23-25)18-8-6-7-16(14-18)15-24(2)3/h1,6-12,14H,13,15H2,2-4H3.
What are the key properties of 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 346.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-methoxyphenyl)-1-prop-2-ynyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 21180455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).