1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine

C18H28N6OS — CID 45211520

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
SMILESC=CCn1c(CN(C)Cc2cn(C)nc2C)nnc1SCC1CCCO1
InChIInChI=1S/C18H28N6OS/c1-5-8-24-17(12-22(3)10-15-11-23(4)21-14(15)2)19-20-18(24)26-13-16-7-6-9-25-16/h5,11,16H,1,6-10,12-13H2,2-4H3
InChIKeyLVNJPYDDMQITPT-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.41
Rot. Bonds9

About 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine

1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 45211520) has the molecular formula C18H28N6OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID45211520
Molecular FormulaC18H28N6OS
Molecular Weight376.53 g/mol
Exact Mass376.20
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
SMILESC=CCn1c(CN(C)Cc2cn(C)nc2C)nnc1SCC1CCCO1
InChIInChI=1S/C18H28N6OS/c1-5-8-24-17(12-22(3)10-15-11-23(4)21-14(15)2)19-20-18(24)26-13-16-7-6-9-25-16/h5,11,16H,1,6-10,12-13H2,2-4H3
InChIKeyLVNJPYDDMQITPT-UHFFFAOYSA-N
XLogP2.41
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
CID 42501714
(E)-N-methyl-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-en-1-amine
CID 26334682
1-cyclopropyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine
CID 46986198
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
CID 126426357
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26350144
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45244758
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954474
4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 26345375
2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 118755338

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine (CID 45211520) is 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine is C=CCn1c(CN(C)Cc2cn(C)nc2C)nnc1SCC1CCCO1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is LVNJPYDDMQITPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS/c1-5-8-24-17(12-22(3)10-15-11-23(4)21-14(15)2)19-20-18(24)26-13-16-7-6-9-25-16/h5,11,16H,1,6-10,12-13H2,2-4H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine?
1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 376.53 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-[[5-(oxolan-2-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 45211520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).