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

C17H20ClN5 — CID 121329341

IUPAC7-chloro-5-methyl-N-[[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESC=C1/C=C\C(CNc2nc3nc(C)cc(Cl)n3n2)=C/CCCC1
InChIInChI=1S/C17H20ClN5/c1-12-6-4-3-5-7-14(9-8-12)11-19-16-21-17-20-13(2)10-15(18)23(17)22-16/h7-10H,1,3-6,11H2,2H3,(H,19,22)/b9-8-,14-7+
InChIKeyFCHPBDLAJXDAOY-GBYAIJDDSA-N
MW329.84 g/mol
LogP4.11
Rot. Bonds3

About 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

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 (PubChem CID 121329341) has the molecular formula C17H20ClN5 and a molecular weight of 329.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-chloro-5-methyl-N-[[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID121329341
Molecular FormulaC17H20ClN5
Molecular Weight329.84 g/mol
Exact Mass329.14
IUPAC Name7-chloro-5-methyl-N-[[(1E,8Z)-7-methylidenecyclonona-1,8-dien-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESC=C1/C=C\C(CNc2nc3nc(C)cc(Cl)n3n2)=C/CCCC1
InChIInChI=1S/C17H20ClN5/c1-12-6-4-3-5-7-14(9-8-12)11-19-16-21-17-20-13(2)10-15(18)23(17)22-16/h7-10H,1,3-6,11H2,2H3,(H,19,22)/b9-8-,14-7+
InChIKeyFCHPBDLAJXDAOY-GBYAIJDDSA-N
XLogP4.11
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C=C\C(CNc2nc3nc(C)cc(Cl)n3n2)=C/CCCC1.
What is the InChIKey of 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?
The InChIKey is FCHPBDLAJXDAOY-GBYAIJDDSA-N. The full InChI is InChI=1S/C17H20ClN5/c1-12-6-4-3-5-7-14(9-8-12)11-19-16-21-17-20-13(2)10-15(18)23(17)22-16/h7-10H,1,3-6,11H2,2H3,(H,19,22)/b9-8-,14-7+.
What are the key properties of 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?
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 has a molecular weight of 329.84 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121329341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).