N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine

C14H17ClN4O2 — CID 106658429

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2cccc(Cl)c2-n2cncn2)CO1
InChIInChI=1S/C14H17ClN4O2/c1-14(2)20-6-10(7-21-14)18-12-5-3-4-11(15)13(12)19-9-16-8-17-19/h3-5,8-10,18H,6-7H2,1-2H3
InChIKeyKURJZSQUZPAOQI-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.48
Rot. Bonds3

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106658429) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106658429
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2cccc(Cl)c2-n2cncn2)CO1
InChIInChI=1S/C14H17ClN4O2/c1-14(2)20-6-10(7-21-14)18-12-5-3-4-11(15)13(12)19-9-16-8-17-19/h3-5,8-10,18H,6-7H2,1-2H3
InChIKeyKURJZSQUZPAOQI-UHFFFAOYSA-N
XLogP2.48
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 106658676
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]oxepan-4-amine
CID 65081489
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 64761847
N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43726263
3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
CID 102975692
3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 62386323
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
CID 154774877
3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43726250
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
N-(2-chloro-6-fluorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106659054
3-chloro-N-[1-(furan-2-yl)propyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62633988

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 106658429) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine is CC1(C)OCC(Nc2cccc(Cl)c2-n2cncn2)CO1.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is KURJZSQUZPAOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-14(2)20-6-10(7-21-14)18-12-5-3-4-11(15)13(12)19-9-16-8-17-19/h3-5,8-10,18H,6-7H2,1-2H3.
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 308.77 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106658429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).