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

C9H16N4O — CID 61004423

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine
SMILESCn1cnnc1CNCC1CCOC1
InChIInChI=1S/C9H16N4O/c1-13-7-11-12-9(13)5-10-4-8-2-3-14-6-8/h7-8,10H,2-6H2,1H3
InChIKeyXTGILIFELJWEFP-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.06
Rot. Bonds4

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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine (PubChem CID 61004423) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine
PubChem CID61004423
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine
SMILESCn1cnnc1CNCC1CCOC1
InChIInChI=1S/C9H16N4O/c1-13-7-11-12-9(13)5-10-4-8-2-3-14-6-8/h7-8,10H,2-6H2,1H3
InChIKeyXTGILIFELJWEFP-UHFFFAOYSA-N
XLogP-0.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine (CID 61004423) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine is Cn1cnnc1CNCC1CCOC1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine?
The InChIKey is XTGILIFELJWEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-13-7-11-12-9(13)5-10-4-8-2-3-14-6-8/h7-8,10H,2-6H2,1H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine has a molecular weight of 196.25 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 61004423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).