3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine

C14H23N7O — CID 154761414

IUPAC3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1n[nH]c(NC[C@@H]2CCCO[C@H]2c2ccnn2C)n1
InChIInChI=1S/C14H23N7O/c1-20(2)14-17-13(18-19-14)15-9-10-5-4-8-22-12(10)11-6-7-16-21(11)3/h6-7,10,12H,4-5,8-9H2,1-3H3,(H2,15,17,18,19)/t10-,12+/m0/s1
InChIKeyLEBLSONBJDBSQQ-CMPLNLGQSA-N
MW305.39 g/mol
LogP1.18
Rot. Bonds5

About 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 154761414) has the molecular formula C14H23N7O and a molecular weight of 305.39 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID154761414
Molecular FormulaC14H23N7O
Molecular Weight305.39 g/mol
Exact Mass305.20
IUPAC Name3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1n[nH]c(NC[C@@H]2CCCO[C@H]2c2ccnn2C)n1
InChIInChI=1S/C14H23N7O/c1-20(2)14-17-13(18-19-14)15-9-10-5-4-8-22-12(10)11-6-7-16-21(11)3/h6-7,10,12H,4-5,8-9H2,1-3H3,(H2,15,17,18,19)/t10-,12+/m0/s1
InChIKeyLEBLSONBJDBSQQ-CMPLNLGQSA-N
XLogP1.18
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 154761414) is 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine is CN(C)c1n[nH]c(NC[C@@H]2CCCO[C@H]2c2ccnn2C)n1.
What is the InChIKey of 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LEBLSONBJDBSQQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H23N7O/c1-20(2)14-17-13(18-19-14)15-9-10-5-4-8-22-12(10)11-6-7-16-21(11)3/h6-7,10,12H,4-5,8-9H2,1-3H3,(H2,15,17,18,19)/t10-,12+/m0/s1.
What are the key properties of 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 305.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-5-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 154761414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).