7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C14H16ClN5O — CID 145077921

IUPAC7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOC1=CCCC(CNc2nc3nc(C)cc(Cl)n3n2)=C1
InChIInChI=1S/C14H16ClN5O/c1-9-6-12(15)20-14(17-9)18-13(19-20)16-8-10-4-3-5-11(7-10)21-2/h5-7H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyMBDJSYZGEBXICR-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.75
Rot. Bonds4

About 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 145077921) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID145077921
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOC1=CCCC(CNc2nc3nc(C)cc(Cl)n3n2)=C1
InChIInChI=1S/C14H16ClN5O/c1-9-6-12(15)20-14(17-9)18-13(19-20)16-8-10-4-3-5-11(7-10)21-2/h5-7H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyMBDJSYZGEBXICR-UHFFFAOYSA-N
XLogP2.75
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Related Compounds

7-chloro-5-methyl-N-[[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 121329341
7-chloro-5-methyl-N-(2,3,6,7-tetrahydro-1-benzofuran-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 145077931
7-chloro-5-methyl-N-(2,3,4,5-tetrahydro-1-benzofuran-6-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 145077932
7-chloro-5-ethyl-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 94672018
7-chloro-N-(2-methoxyethyl)-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 94672020
(7-Chloro-5-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-(2-methoxy-ethyl)-amine
CID 94672022

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 145077921) is 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COC1=CCCC(CNc2nc3nc(C)cc(Cl)n3n2)=C1.
What is the InChIKey of 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is MBDJSYZGEBXICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-9-6-12(15)20-14(17-9)18-13(19-20)16-8-10-4-3-5-11(7-10)21-2/h5-7H,3-4,8H2,1-2H3,(H,16,19).
What are the key properties of 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 305.77 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 145077921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).