1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine

C21H32N6 — CID 167924120

IUPAC1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESC=CCn1nc(-c2ccc(CN(C)C)cc2)nc1C1CN(C)CCN(C)C1
InChIInChI=1S/C21H32N6/c1-6-11-27-21(19-15-25(4)12-13-26(5)16-19)22-20(23-27)18-9-7-17(8-10-18)14-24(2)3/h6-10,19H,1,11-16H2,2-5H3
InChIKeyHCTACYSULLKRSK-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.15
Rot. Bonds6

About 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 167924120) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID167924120
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESC=CCn1nc(-c2ccc(CN(C)C)cc2)nc1C1CN(C)CCN(C)C1
InChIInChI=1S/C21H32N6/c1-6-11-27-21(19-15-25(4)12-13-26(5)16-19)22-20(23-27)18-9-7-17(8-10-18)14-24(2)3/h6-10,19H,1,11-16H2,2-5H3
InChIKeyHCTACYSULLKRSK-UHFFFAOYSA-N
XLogP2.15
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 167910244
4-[1-benzyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]pyridine
CID 72881047
N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 82538094
[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenyl]methanamine
CID 82473927
1-[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 171389299
5-[3-[(dimethylamino)methyl]phenyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
CID 68896070
2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one
CID 123928720
4-[[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 27393052
[4-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]phenyl]methanamine
CID 116899105
1-[4-[5-[(3,3-dimethylazetidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 154766161
1-[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]-N,N-dimethylmethanamine
CID 126676155
1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butan-1-one
CID 19043759

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine (CID 167924120) is 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine is C=CCn1nc(-c2ccc(CN(C)C)cc2)nc1C1CN(C)CCN(C)C1.
What is the InChIKey of 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is HCTACYSULLKRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-6-11-27-21(19-15-25(4)12-13-26(5)16-19)22-20(23-27)18-9-7-17(8-10-18)14-24(2)3/h6-10,19H,1,11-16H2,2-5H3.
What are the key properties of 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 368.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1,4-dimethyl-1,4-diazepan-6-yl)-1-prop-2-enyl-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 167924120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).