2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine

C12H17N5O — CID 83001895

IUPAC2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
SMILESCC(C)Oc1cc(NCc2ncn[nH]2)ccc1N
InChIInChI=1S/C12H17N5O/c1-8(2)18-11-5-9(3-4-10(11)13)14-6-12-15-7-16-17-12/h3-5,7-8,14H,6,13H2,1-2H3,(H,15,16,17)
InChIKeyJVNPHCNMLPDRNS-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.79
Rot. Bonds5

About 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine

2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine (PubChem CID 83001895) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
PubChem CID83001895
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
SMILESCC(C)Oc1cc(NCc2ncn[nH]2)ccc1N
InChIInChI=1S/C12H17N5O/c1-8(2)18-11-5-9(3-4-10(11)13)14-6-12-15-7-16-17-12/h3-5,7-8,14H,6,13H2,1-2H3,(H,15,16,17)
InChIKeyJVNPHCNMLPDRNS-UHFFFAOYSA-N
XLogP1.79
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002244
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724
4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002044
4-N-[(2-methylphenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002662
4-N-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 106007357
2-propan-2-yloxy-4-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 83002469
4-N-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002942
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002592
3-nitro-5-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 80725174
4-N-(2-methoxypropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 102694533
4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
CID 61360412
4-N-[(2,5-difluorophenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83005121

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine (CID 83001895) is 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine is CC(C)Oc1cc(NCc2ncn[nH]2)ccc1N.
What is the InChIKey of 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
The InChIKey is JVNPHCNMLPDRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8(2)18-11-5-9(3-4-10(11)13)14-6-12-15-7-16-17-12/h3-5,7-8,14H,6,13H2,1-2H3,(H,15,16,17).
What are the key properties of 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine?
2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine has a molecular weight of 247.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 83001895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).